Compound detail

SMILES: CC(=O)O[C@H]1[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@H](COC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(C)=O

Formula: C43H36O17 | MW: 824.7440000000003

LogP: 4.836900000000005 | TPSA: 255.01999999999995

HBA/HBD: 17/5 | RotB: 12

InChIKey: IFLHDGGEJKVLAF-HYPANTNUSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Highlighted: 1 pattern Gatekeeper aromatic Clear highlight

Bio motif

Michael acceptor ×2 Resorcinol Chalcone ×2 Pyranose sugar H-bond acceptor O ×12 H-bond donor ×5 Gatekeeper aromatic ×4 Michael acceptor (extended) ×2 Metal chelator ×4

Functional group

Carbonyl ×4 Ester ×4 Phenol ×5 Aryl ether Enone ×2 Ether ×6 Alkene ×2 Acetal

Ring system

Benzene ×4 Flavone Tetrahydropyran

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Properties

Name	Value	Unit
DOCK_BASE_INTER_RANK	-0.385806	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_CLASH_COUNT	29.000000	-
DOCK_CONTACT_COUNT	19.000000	-
DOCK_EXPERIMENT	T21	-
DOCK_EXPERIMENT_ID	19	-
DOCK_FINAL_RANK	11.725981	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOM_OK	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:ARG137	1	-
DOCK_IFP::A:ARG141	1	-
DOCK_IFP::A:ASN103	1	-
DOCK_IFP::A:HIS102	1	-
DOCK_IFP::A:MET98	1	-
DOCK_IFP::A:TYR94	1	-
DOCK_IFP::B:ALA41	1	-
DOCK_IFP::B:ARG113	1	-
DOCK_IFP::B:CYS69	1	-
DOCK_IFP::B:GLU112	1	-
DOCK_IFP::B:GLU42	1	-
DOCK_IFP::B:GLY70	1	-
DOCK_IFP::B:GLY72	1	-
DOCK_IFP::B:GLY74	1	-
DOCK_IFP::B:HIS11	1	-
DOCK_IFP::B:ILE73	1	-
DOCK_IFP::B:PRO12	1	-
DOCK_IFP::B:SER71	1	-
DOCK_IFP::B:TYR46	1	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_INTRA_OUTLIER_SIDE	raw_high	-
DOCK_MAX_CLASH_OVERLAP	0.743306	-
DOCK_POSE_COUNT	67	-
DOCK_PRE_RANK	8.468786	-
DOCK_PRIMARY_POSE_ID	50193	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T21	-
DOCK_RESIDUE_CONTACTS	A:ARG137;A:ARG141;A:ASN103;A:HIS102;A:MET98;A:TYR94;B:ALA41;B:ARG113;B:CYS69;B:GLU112;B:GLU42;B:GLY70;B:GLY72;B:GLY74;B:HIS11;B:ILE73;B:PRO12;B:SER71;B:TYR46	-
DOCK_SCAFFOLD	O=C(C=Cc1ccccc1)OCC1CCC(OC(=O)C=Cc2ccccc2)C(Oc2c(-c3ccccc3)oc3ccccc3c2=O)O1	-
DOCK_SCORE	-1.490420	-
DOCK_SCORE_INTER	-23.148300	-
DOCK_SCORE_INTER_KCAL	-5.528879	-
DOCK_SCORE_INTER_NORM	-0.385806	-
DOCK_SCORE_INTRA	21.227900	-
DOCK_SCORE_INTRA_KCAL	5.070199	-
DOCK_SCORE_INTRA_NORM	0.353798	-
DOCK_SCORE_KCAL	-0.355981	-
DOCK_SCORE_NORM	-0.024840	-
DOCK_SCORE_RESTR	0.430053	-
DOCK_SCORE_RESTR_NORM	0.007168	-
DOCK_SCORE_SYSTEM	0.000000	-
DOCK_SCORE_SYSTEM_NORM	0.000000	-
DOCK_SELECTION_EXCLUDED	0	-
DOCK_SEVERE_CLASH_COUNT	0.000000	-
DOCK_SOURCE_FILE	results_T21_top1000.sdf	-
DOCK_SOURCE_FORMULA	C43H36O17	-
DOCK_SOURCE_HBA	17.000000	-
DOCK_SOURCE_HBD	5.000000	-
DOCK_SOURCE_HEAVY_ATOMS	60.000000	-
DOCK_SOURCE_LOGP	4.836900	-
DOCK_SOURCE_MW	824.744000	-
DOCK_SOURCE_NAME	OHD_TbNat_136	-
DOCK_SOURCE_RINGS	6.000000	-
DOCK_SOURCE_TPSA	255.020000	-
DOCK_STRAIN_DELTA	66.286588	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T21	-
EXACT_MASS	824.1952496920001	Da
FORMULA	C43H36O17	-
HBA	17	-
HBD	5	-
LOGP	4.836900000000005	-
MOL_WEIGHT	824.7440000000003	g/mol
QED_SCORE	0.06409116226335872	-
ROTATABLE_BONDS	12	-
TPSA	255.01999999999995	A^2

Samples

Batch	Amount	Purity	State

Containers

Name	Location	QR

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection

Target	Experiment	Report	Poses	Best rank	Best score	Native overlap	Native recall	RMSD
T21	T21	dockmulti_91311c650f2e_T21	67 native pose available	11.725981162588866	-1.49042	12	0.86	-	Best pose

T21 — T21 67 poses · report dockmulti_91311c650f2e_T21

Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.

Pose	Final rank	Inter norm	Score	HB	Contacts	Native overlap	Native recall	HB strict	HB role	HB residue	RMSD	Excluded	Notes
337	11.725981162588866	-0.385806	-1.49042	14	19	12	0.86	0.42	0.44	0.62	-	no	geometry warning; 29 clashes; 9 protein contact clashes; high raw intra; high strain Δ 66.3	Open pose
362	12.287016932442851	-0.343207	0.921339	13	20	13	0.93	0.42	0.56	0.75	-	no	geometry warning; 26 clashes; 11 protein contact clashes; high raw intra; high strain Δ 73.8	Open pose
359	10.887085677541382	-0.299676	-2.73581	13	18	12	0.86	0.33	0.44	0.75	-	yes	excluded; geometry warning; 23 clashes; 1 protein clash; high strain Δ 55.3	Open pose
336	11.394868487064432	-0.404941	7.07029	14	20	14	1.00	0.50	0.56	0.62	-	yes	excluded; geometry warning; 22 clashes; 1 protein clash; high raw intra; high strain Δ 45.6	Open pose
343	11.40797092255936	-0.376571	-7.21118	11	19	12	0.86	0.33	0.44	0.62	-	yes	excluded; geometry warning; 23 clashes; 1 protein clash; high strain Δ 50.2	Open pose
344	11.748107550641429	-0.26647	-8.517	12	17	12	0.86	0.25	0.33	0.50	-	yes	excluded; geometry warning; 30 clashes; 1 protein clash; high strain Δ 51.3	Open pose
374	12.29405018992803	-0.285849	5.353	13	18	12	0.86	0.42	0.56	0.62	-	yes	excluded; hard geometry fail; 1 severe clash; 11 protein contact clashes; high raw intra; high strain Δ 75.4	Open pose
350	16.43443883759244	-0.296005	17.7687	10	19	13	0.93	0.33	0.33	0.38	-	yes	excluded; geometry warning; 26 clashes; 2 protein clashes; high normalized intra; high strain Δ 83.9	Open pose
346	16.89722925581652	-0.376337	22.7911	16	21	13	0.93	0.42	0.44	0.75	-	yes	excluded; hard geometry fail; 1 severe clash; 1 protein clash; high normalized intra; high strain Δ 89.8	Open pose
364	59.68457219109989	-0.357031	-5.01736	16	19	13	0.93	0.50	0.56	0.62	-	yes	excluded; hard geometry fail; 1 severe clash; 1 protein clash; high raw intra	Open pose
365	59.80012686848335	-0.334971	-1.55589	15	18	13	0.93	0.42	0.44	0.50	-	yes	excluded; hard geometry fail; 1 severe clash; 2 protein clashes; high raw intra	Open pose
378	60.15737140341875	-0.337548	18.8713	16	18	13	0.93	0.42	0.44	0.62	-	yes	excluded; geometry warning; 26 clashes; 1 protein clash; high normalized intra	Open pose
319	60.31841937983613	-0.255022	3.91586	11	20	14	1.00	0.25	0.33	0.38	-	yes	excluded; geometry warning; 25 clashes; 2 protein clashes; high raw intra	Open pose
322	60.64563935146745	-0.444177	-8.88655	14	23	14	1.00	0.33	0.44	0.62	-	yes	excluded; geometry warning; 26 clashes; 2 protein clashes; high raw intra	Open pose
339	60.67667529668603	-0.391973	5.13064	11	22	13	0.93	0.42	0.44	0.50	-	yes	excluded; geometry warning; 24 clashes; 1 protein clash; high raw intra	Open pose
331	60.75670822675322	-0.469607	-4.45754	16	20	13	0.93	0.42	0.44	0.62	-	yes	excluded; geometry warning; 27 clashes; 1 protein clash; high raw intra	Open pose
358	60.7628375478391	-0.339866	-11.7946	15	20	14	1.00	0.50	0.56	0.62	-	yes	excluded; geometry warning; 23 clashes; 1 protein clash	Open pose
333	60.94891098137613	-0.443913	27.9278	12	20	13	0.93	0.25	0.44	0.62	-	yes	excluded; geometry warning; 24 clashes; 2 protein clashes; high normalized intra	Open pose
332	61.03843409139839	-0.369094	12.605	12	19	12	0.86	0.25	0.33	0.62	-	yes	excluded; geometry warning; 26 clashes; 1 protein clash; high normalized intra	Open pose
314	61.08320631656482	-0.39041	-8.77899	13	21	13	0.93	0.42	0.56	0.62	-	yes	excluded; geometry warning; 28 clashes; 1 protein clash	Open pose
370	61.17274485883083	-0.307651	-8.94712	14	21	13	0.93	0.58	0.67	0.75	-	yes	excluded; geometry warning; 26 clashes; 1 protein clash	Open pose
363	61.24094226838913	-0.374785	9.50779	11	19	12	0.86	0.33	0.33	0.50	-	yes	excluded; geometry warning; 28 clashes; 1 protein clash; high raw intra	Open pose
371	61.517788376037885	-0.271923	16.2759	11	20	14	1.00	0.42	0.44	0.50	-	yes	excluded; geometry warning; 25 clashes; 1 protein clash; high raw intra	Open pose
373	61.52418532296971	-0.345091	9.61697	11	17	13	0.93	0.33	0.44	0.50	-	yes	excluded; geometry warning; 34 clashes; 1 protein clash; high raw intra	Open pose
367	61.67681909143309	-0.273775	0.46141	15	20	13	0.93	0.33	0.33	0.50	-	yes	excluded; geometry warning; 28 clashes; 2 protein clashes; high raw intra	Open pose
372	61.74465047142155	-0.326497	-12.4072	11	17	13	0.93	0.33	0.44	0.62	-	yes	excluded; geometry warning; 27 clashes; 2 protein clashes	Open pose
316	61.896752141768545	-0.345459	9.02736	12	16	13	0.93	0.42	0.56	0.62	-	yes	excluded; geometry warning; 24 clashes; 1 protein clash; high raw intra	Open pose
369	61.91656635500441	-0.283199	5.63449	16	18	13	0.93	0.33	0.33	0.38	-	yes	excluded; geometry warning; 29 clashes; 2 protein clashes; high raw intra	Open pose
321	62.06072064377043	-0.414023	9.29745	16	18	13	0.93	0.42	0.44	0.62	-	yes	excluded; geometry warning; 25 clashes; 1 protein clash; high raw intra	Open pose
342	62.20239948954112	-0.340652	13.093	15	19	13	0.93	0.42	0.44	0.50	-	yes	excluded; geometry warning; 25 clashes; 1 protein clash; high raw intra	Open pose
340	62.34888367018518	-0.380893	-10.5374	16	20	12	0.86	0.58	0.56	0.62	-	yes	excluded; geometry warning; 23 clashes; 2 protein clashes	Open pose
356	62.36728120490156	-0.283032	12.2992	15	18	13	0.93	0.50	0.44	0.62	-	yes	excluded; geometry warning; 24 clashes; 1 protein clash; high raw intra	Open pose
347	62.43166011558906	-0.273351	10.113	12	19	12	0.86	0.25	0.22	0.38	-	yes	excluded; hard geometry fail; 1 severe clash; 2 protein clashes; high raw intra	Open pose
317	62.52063093019427	-0.414513	11.1647	13	18	13	0.93	0.42	0.56	0.62	-	yes	excluded; geometry warning; 26 clashes; 1 protein clash; high normalized intra	Open pose
315	62.58023467041053	-0.409836	0.990749	15	20	12	0.86	0.50	0.56	0.62	-	yes	excluded; geometry warning; 28 clashes; 2 protein clashes; high raw intra	Open pose
361	62.778368766080135	-0.354977	-14.8405	7	16	9	0.64	0.25	0.22	0.25	-	yes	excluded; geometry warning; 22 clashes; 3 protein clashes	Open pose
320	62.795787814482885	-0.387213	10.7754	11	22	14	1.00	0.33	0.44	0.50	-	yes	excluded; geometry warning; 31 clashes; 3 protein clashes; high normalized intra	Open pose
334	62.889914601293235	-0.373919	5.45874	13	19	13	0.93	0.42	0.56	0.62	-	yes	excluded; geometry warning; 26 clashes; 3 protein clashes; high raw intra	Open pose
352	62.98083495435537	-0.368204	5.52561	13	21	13	0.93	0.42	0.44	0.50	-	yes	excluded; geometry warning; 26 clashes; 1 protein clash; high raw intra	Open pose
313	62.99506696342682	-0.351123	9.06474	11	20	13	0.93	0.42	0.44	0.50	-	yes	excluded; geometry warning; 23 clashes; 2 protein clashes; high raw intra	Open pose
366	63.00366320876016	-0.23121	-0.905467	14	20	14	1.00	0.58	0.56	0.62	-	yes	excluded; hard geometry fail; 1 severe clash; 2 protein clashes	Open pose
360	63.104933175275306	-0.399171	7.45973	13	20	13	0.93	0.42	0.44	0.62	-	yes	excluded; geometry warning; 25 clashes; 2 protein clashes; high raw intra	Open pose
330	63.190709846268945	-0.330778	-4.93202	12	17	12	0.86	0.42	0.44	0.62	-	yes	excluded; geometry warning; 24 clashes; 3 protein clashes	Open pose
357	63.527985137885686	-0.284717	4.87731	16	20	11	0.79	0.50	0.56	0.50	-	yes	excluded; geometry warning; 28 clashes; 3 protein clashes; high raw intra	Open pose
354	63.62600860350401	-0.343046	11.4093	15	18	13	0.93	0.50	0.56	0.62	-	yes	excluded; hard geometry fail; 1 severe clash; 2 protein clashes; high raw intra	Open pose
329	63.696210760415056	-0.325118	7.1093	15	18	13	0.93	0.42	0.44	0.50	-	yes	excluded; hard geometry fail; 2 severe clashes; 2 protein clashes; high raw intra	Open pose
375	64.17774242231542	-0.335867	9.3824	15	21	13	0.93	0.42	0.44	0.62	-	yes	excluded; geometry warning; 27 clashes; 3 protein clashes; high raw intra	Open pose
351	64.28233816833239	-0.274618	1.16201	11	20	14	1.00	0.50	0.56	0.88	-	yes	excluded; geometry warning; 28 clashes; 3 protein clashes; high raw intra	Open pose
323	64.35059796037659	-0.37049	3.11837	11	19	13	0.93	0.42	0.44	0.75	-	yes	excluded; geometry warning; 25 clashes; 4 protein clashes; high raw intra	Open pose
355	64.45480492250763	-0.237266	-12.8495	13	19	12	0.86	0.33	0.33	0.50	-	yes	excluded; geometry warning; 28 clashes; 3 protein clashes	Open pose

Heterocycles & Functional Groups

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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex

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OHD_TbNat_136

Recognized patterns

Bio motif

Functional group

Ring system

Properties

Samples

Containers

Docking across targets

Heterocycles & Functional Groups

Heterocycles

Functional Groups

Similar compounds (PharmaFP-250 Tanimoto)

Drug Similarity

Structural Profile Fingerprint

ADMET Profile

3D Conformer

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