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-HQVCXBMKSA-N

Recognized patterns

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

Highlighted: 1 pattern Flavone 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	-0.436012	-
DOCK_BOND_LENGTH_OUTLIERS	0.000000	-
DOCK_CLASH_COUNT	27.000000	-
DOCK_CONTACT_COUNT	23.000000	-
DOCK_EXPERIMENT	T10	-
DOCK_EXPERIMENT_ID	8	-
DOCK_FINAL_RANK	13.196732	-
DOCK_GEOMETRY_ALERT	warning	-
DOCK_GEOM_OK	0	-
DOCK_HARD_GEOMETRY_FAIL	0	-
DOCK_IFP::A:ALA15	1	-
DOCK_IFP::A:ARG116	1	-
DOCK_IFP::A:ARG140	1	-
DOCK_IFP::A:ARG144	1	-
DOCK_IFP::A:ASN106	1	-
DOCK_IFP::A:ASP44	1	-
DOCK_IFP::A:CYS72	1	-
DOCK_IFP::A:GLY73	1	-
DOCK_IFP::A:GLY75	1	-
DOCK_IFP::A:GLY77	1	-
DOCK_IFP::A:HIS105	1	-
DOCK_IFP::A:HIS14	1	-
DOCK_IFP::A:HIS141	1	-
DOCK_IFP::A:ILE76	1	-
DOCK_IFP::A:LEU101	1	-
DOCK_IFP::A:LEU136	1	-
DOCK_IFP::A:MET78	1	-
DOCK_IFP::A:SER46	1	-
DOCK_IFP::A:THR45	1	-
DOCK_IFP::A:THR74	1	-
DOCK_IFP::A:TYR17	1	-
DOCK_IFP::A:TYR49	1	-
DOCK_IFP::A:VAL47	1	-
DOCK_IMPORT_SCOPE	best_by_name	-
DOCK_MAX_CLASH_OVERLAP	0.625278	-
DOCK_POSE_COUNT	71	-
DOCK_PRE_RANK	10.485880	-
DOCK_PRIMARY_POSE_ID	17924	-
DOCK_RANKING_MODE	inter_strain_penalized	-
DOCK_REPORT_ID	dockmulti_91311c650f2e_T10	-
DOCK_RESIDUE_CONTACTS	A:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP44;A:CYS72;A:GLY73;A:GLY75;A:GLY77;A:HIS105;A:HIS14;A:HIS141;A:ILE76;A:LEU101;A:LEU136;A:MET78;A:SER46;A:THR45;A:THR74;A:TYR17;A:TYR49;A:VAL47	-
DOCK_SCAFFOLD	O=C(C=Cc1ccccc1)OCC1CCC(OC(=O)C=Cc2ccccc2)C(Oc2c(-c3ccccc3)oc3ccccc3c2=O)O1	-
DOCK_SCORE	-7.917910	-
DOCK_SCORE_INTER	-26.160700	-
DOCK_SCORE_INTER_KCAL	-6.248379	-
DOCK_SCORE_INTER_NORM	-0.436012	-
DOCK_SCORE_INTRA	17.488500	-
DOCK_SCORE_INTRA_KCAL	4.177058	-
DOCK_SCORE_INTRA_NORM	0.291474	-
DOCK_SCORE_KCAL	-1.891161	-
DOCK_SCORE_NORM	-0.131965	-
DOCK_SCORE_RESTR	0.754340	-
DOCK_SCORE_RESTR_NORM	0.012572	-
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_T10_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	57.180881	-
DOCK_STRAIN_OK	0	-
DOCK_TARGET	T10	-
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
T10	T10	dockmulti_91311c650f2e_T10	71 native pose available	13.19673237015028	-7.91791	16	0.94	-	Best pose

T10 — T10 71 poses · report dockmulti_91311c650f2e_T10

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
118	13.19673237015028	-0.436012	-7.91791	15	23	16	0.94	0.46	0.45	0.64	-	no	geometry warning; 27 clashes; 19 protein contact clashes; high strain Δ 57.2	Open pose
143	12.105372245702487	-0.308567	-2.53261	11	19	17	1.00	0.46	0.55	0.82	-	yes	excluded; geometry warning; 26 clashes; 1 protein clash; high strain Δ 58.7	Open pose
146	13.120740837727151	-0.263809	7.92945	7	17	13	0.76	0.31	0.36	0.45	-	yes	excluded; geometry warning; 24 clashes; 2 protein clashes; high raw intra; high strain Δ 54.8	Open pose
158	13.89948963013191	-0.36086	4.01842	13	19	15	0.88	0.46	0.36	0.55	-	yes	excluded; geometry warning; 27 clashes; 1 protein clash; high strain Δ 54.5	Open pose
160	13.974842611201016	-0.327504	7.83797	12	22	17	1.00	0.46	0.55	0.82	-	yes	excluded; geometry warning; 27 clashes; 1 protein clash; high raw intra; high strain Δ 69.0	Open pose
140	14.435302577130827	-0.332141	14.7447	10	19	15	0.88	0.38	0.27	0.55	-	yes	excluded; geometry warning; 22 clashes; 2 protein clashes; high raw intra; high strain Δ 65.5	Open pose
171	15.167196427017647	-0.340071	22.4308	14	18	14	0.82	0.46	0.55	0.64	-	yes	excluded; geometry warning; 22 clashes; 1 protein clash; high raw intra; high strain Δ 65.8	Open pose
145	15.53165395808138	-0.339333	6.66397	11	19	14	0.82	0.31	0.27	0.36	-	yes	excluded; geometry warning; 27 clashes; 2 protein clashes; high raw intra; high strain Δ 69.6	Open pose
161	15.7288261351216	-0.376668	9.30204	13	18	15	0.88	0.46	0.45	0.64	-	yes	excluded; geometry warning; 25 clashes; 1 protein clash; high raw intra; high strain Δ 81.2	Open pose
131	61.38702155869011	-0.384106	3.71339	12	22	16	0.94	0.46	0.36	0.55	-	yes	excluded; geometry warning; 28 clashes; 2 protein clashes; high raw intra	Open pose
129	61.418991627179444	-0.400877	2.51968	15	20	16	0.94	0.54	0.45	0.73	-	yes	excluded; hard geometry fail; 1 severe clash; 1 protein clash; high raw intra	Open pose
174	62.30654295904807	-0.314387	10.8218	12	19	15	0.88	0.31	0.36	0.55	-	yes	excluded; hard geometry fail; 1 severe clash; 2 protein clashes; high raw intra	Open pose
123	62.378202704564025	-0.421915	6.14954	11	22	17	1.00	0.46	0.55	0.73	-	yes	excluded; geometry warning; 25 clashes; 2 protein clashes; high raw intra	Open pose
142	62.440869685918024	-0.339248	1.61999	15	21	16	0.94	0.38	0.36	0.45	-	yes	excluded; geometry warning; 27 clashes; 2 protein clashes	Open pose
155	62.48392937480436	-0.335882	12.7521	10	20	15	0.88	0.38	0.36	0.55	-	yes	excluded; geometry warning; 20 clashes; 3 protein clashes; high raw intra	Open pose
159	62.4999076631053	-0.323581	14.5918	14	22	16	0.94	0.38	0.45	0.73	-	yes	excluded; geometry warning; 20 clashes; 3 protein clashes; high raw intra	Open pose
180	62.61056692184412	-0.31283	-0.367126	9	18	16	0.94	0.38	0.36	0.55	-	yes	excluded; geometry warning; 23 clashes; 3 protein clashes	Open pose
114	62.629459193507174	-0.315186	3.86156	10	19	16	0.94	0.38	0.36	0.55	-	yes	excluded; geometry warning; 23 clashes; 4 protein clashes; high raw intra	Open pose
163	62.67963501695754	-0.372851	5.77395	13	20	16	0.94	0.46	0.45	0.73	-	yes	excluded; geometry warning; 24 clashes; 3 protein clashes; high raw intra	Open pose
121	62.90165734034487	-0.341465	-7.70143	16	19	15	0.88	0.54	0.45	0.82	-	yes	excluded; geometry warning; 33 clashes; 1 protein clash	Open pose
147	62.94829924700511	-0.385086	-12.1787	10	23	16	0.94	0.38	0.55	0.64	-	yes	excluded; geometry warning; 30 clashes; 3 protein clashes	Open pose
119	63.03562828625727	-0.464712	0.961506	15	23	16	0.94	0.46	0.45	0.64	-	yes	excluded; geometry warning; 28 clashes; 2 protein clashes; high raw intra	Open pose
164	63.06477330571238	-0.212938	4.97615	11	20	15	0.88	0.38	0.36	0.55	-	yes	excluded; hard geometry fail; 2 severe clashes; 1 protein clash	Open pose
151	63.330227261694134	-0.357012	6.04198	12	17	15	0.88	0.38	0.45	0.64	-	yes	excluded; geometry warning; 25 clashes; 2 protein clashes; high raw intra	Open pose
154	63.495288955611116	-0.292428	4.96833	16	19	15	0.88	0.38	0.45	0.55	-	yes	excluded; geometry warning; 27 clashes; 3 protein clashes	Open pose
150	63.505905852721035	-0.275998	18.8156	11	17	13	0.76	0.38	0.36	0.36	-	yes	excluded; hard geometry fail; 1 severe clash; 1 protein clash; high raw intra	Open pose
117	63.55659089149362	-0.296949	0.144324	12	17	14	0.82	0.38	0.36	0.55	-	yes	excluded; geometry warning; 25 clashes; 3 protein clashes	Open pose
138	63.58995436442722	-0.319925	8.29772	10	20	15	0.88	0.31	0.36	0.45	-	yes	excluded; hard geometry fail; 1 severe clash; 3 protein clashes; high raw intra	Open pose
135	63.59479910778529	-0.395729	10.5026	15	17	14	0.82	0.46	0.55	0.73	-	yes	excluded; geometry warning; 23 clashes; 2 protein clashes; high raw intra	Open pose
130	63.716390956065496	-0.314264	21.4086	13	17	15	0.88	0.38	0.27	0.45	-	yes	excluded; geometry warning; 27 clashes; 3 protein clashes; high raw intra	Open pose
136	63.716912329970015	-0.477674	-8.73145	16	21	15	0.88	0.31	0.36	0.64	-	yes	excluded; geometry warning; 23 clashes; 4 protein clashes	Open pose
166	63.822773040687316	-0.398911	1.2162	14	23	16	0.94	0.38	0.36	0.55	-	yes	excluded; hard geometry fail; 1 severe clash; 2 protein clashes; high raw intra	Open pose
175	63.87345331561821	-0.328832	6.0608	8	18	16	0.94	0.31	0.36	0.45	-	yes	excluded; geometry warning; 30 clashes; 4 protein clashes; high raw intra	Open pose
168	63.99229937508762	-0.387695	3.9156	16	20	16	0.94	0.46	0.36	0.64	-	yes	excluded; geometry warning; 27 clashes; 3 protein clashes; high raw intra	Open pose
144	64.18447648041654	-0.303819	12.5797	12	19	15	0.88	0.46	0.55	0.73	-	yes	excluded; hard geometry fail; 2 severe clashes; 2 protein clashes; high raw intra	Open pose
157	64.23864907012094	-0.402685	7.40078	14	19	16	0.94	0.31	0.36	0.45	-	yes	excluded; geometry warning; 24 clashes; 4 protein clashes; high raw intra	Open pose
165	64.3470359322592	-0.281502	6.05366	14	16	15	0.88	0.38	0.36	0.45	-	yes	excluded; geometry warning; 29 clashes; 3 protein clashes; high raw intra	Open pose
170	64.34789364389697	-0.398432	4.41088	16	22	16	0.94	0.46	0.64	0.82	-	yes	excluded; geometry warning; 24 clashes; 3 protein clashes; high raw intra	Open pose
173	64.50396918190859	-0.253953	-5.0897	16	17	8	0.47	0.23	0.27	0.45	-	yes	excluded; geometry warning; 22 clashes; 3 protein clashes	Open pose
149	64.52608747537387	-0.444667	-13.7246	15	23	16	0.94	0.46	0.36	0.55	-	yes	excluded; geometry warning; 28 clashes; 3 protein clashes	Open pose
152	64.5985311416673	-0.311691	22.0092	11	18	15	0.88	0.38	0.36	0.55	-	yes	excluded; geometry warning; 27 clashes; 3 protein clashes; high raw intra	Open pose
139	64.69983848700984	-0.427853	27.0798	15	24	16	0.94	0.38	0.45	0.64	-	yes	excluded; hard geometry fail; 2 severe clashes; 2 protein clashes; high normalized intra	Open pose
156	64.7990430315613	-0.393057	-3.74341	12	20	16	0.94	0.38	0.36	0.45	-	yes	excluded; geometry warning; 22 clashes; 5 protein clashes	Open pose
181	64.97946235587183	-0.296433	0.632789	10	18	15	0.88	0.46	0.36	0.36	-	yes	excluded; geometry warning; 27 clashes; 3 protein clashes	Open pose
167	65.60188950649074	-0.307661	14.8011	13	18	16	0.94	0.31	0.36	0.55	-	yes	excluded; geometry warning; 27 clashes; 3 protein clashes; high raw intra	Open pose
169	65.64183238731336	-0.411963	8.68844	12	19	14	0.82	0.31	0.36	0.73	-	yes	excluded; hard geometry fail; 1 severe clash; 4 protein clashes; high raw intra	Open pose
183	65.80112493238218	-0.44178	3.04719	13	23	16	0.94	0.31	0.36	0.64	-	yes	excluded; geometry warning; 28 clashes; 4 protein clashes; high raw intra	Open pose
153	65.8390648905865	-0.35556	-2.20823	13	20	15	0.88	0.54	0.55	0.73	-	yes	excluded; geometry warning; 23 clashes; 5 protein clashes	Open pose
134	65.98590606682855	-0.387165	0.637944	16	21	16	0.94	0.54	0.55	0.73	-	yes	excluded; geometry warning; 25 clashes; 3 protein clashes; high raw intra	Open pose
115	66.04823571320163	-0.327116	9.803	16	17	14	0.82	0.46	0.36	0.45	-	yes	excluded; hard geometry fail; 3 severe clashes; 2 protein clashes; high raw intra	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

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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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