FAIRMol

OHD_TbNat_129

ID 456

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (22)
2D structure

SMILES: CC(=O)O[C@@H]1[C@H](O)[C@H](C)O[C@@H](OC(=O)[C@H]2CC[C@@H]3[C@H](C2)O[C@@]2(C[C@@H](OC(=O)/C=C/c4ccccc4)[C@@H](C)CO2)[C@]3(O)CO)[C@H]1O[C@@H]1O[C@H](C)[C@@H](OC(C)=O)[C@H](O)[C@@H]1O

Formula: C40H54O18 | MW: 822.8540000000002

LogP: 0.2669000000000097 | TPSA: 252.49999999999991

HBA/HBD: 18/5 | RotB: 10

InChIKey: IUVSXTVGOYIRGP-SYVZBXDDSA-N

Recognized patterns

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

Bio motif

Michael acceptor Chalcone Nucleoside sugar Pyranose sugar ×2 H-bond acceptor O ×13 H-bond donor ×5 Gatekeeper aromatic Michael acceptor (extended) Polyol ×2 Metal chelator ×4

Functional group

Carbonyl ×4 Ester ×4 Alcohol ×5 Enone Ether ×9 Alkene Acetal ×3

Ring system

Benzene Tetrahydrofuran Cyclohexane Tetrahydropyran ×3
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.303826-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT23.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENT_ID1-
DOCK_FINAL_RANK12.079663-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PRO261-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:VAL1161-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_INTRA_OUTLIER_SIDEhigh-
DOCK_MAX_CLASH_OVERLAP0.677607-
DOCK_POSE_COUNT22-
DOCK_PRE_RANK8.752844-
DOCK_PRIMARY_POSE_ID371-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:ASP22;A:GLU31;A:ILE61;A:ILE8;A:LEU23;A:LEU28;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO26;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TRP25;A:TYR122;A:VAL116-
DOCK_SCAFFOLDO=C(C=Cc1ccccc1)OC1CCOC2(C1)CC1CCC(C(=O)OC3OCCCC3OC3CCCCO3)CC1O2-
DOCK_SCORE12.742600-
DOCK_SCORE_INTER-17.621900-
DOCK_SCORE_INTER_KCAL-4.208920-
DOCK_SCORE_INTER_NORM-0.303826-
DOCK_SCORE_INTRA30.020100-
DOCK_SCORE_INTRA_KCAL7.170181-
DOCK_SCORE_INTRA_NORM0.517588-
DOCK_SCORE_KCAL3.043519-
DOCK_SCORE_NORM0.219700-
DOCK_SCORE_RESTR0.344394-
DOCK_SCORE_RESTR_NORM0.005938-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T02_top1000.sdf-
DOCK_SOURCE_FORMULAC40H54O18-
DOCK_SOURCE_HBA18.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HEAVY_ATOMS58.000000-
DOCK_SOURCE_LOGP0.266900-
DOCK_SOURCE_MW822.854000-
DOCK_SOURCE_NAMEOHD_TbNat_129-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA252.500000-
DOCK_STRAIN_DELTA67.446983-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
EXACT_MASS822.3310148879999Da
FORMULAC40H54O18-
HBA18-
HBD5-
LOGP0.2669000000000097-
MOL_WEIGHT822.8540000000002g/mol
QED_SCORE0.1206220659186963-
ROTATABLE_BONDS10-
TPSA252.49999999999991A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

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
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T02 T02 dockmulti_91311c650f2e_T02 22
native pose available
 12.07966259133659 12.7426 16 0.76 - Best pose
T02 — T02 22 poses · report dockmulti_91311c650f2e_T02
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
371 12.07966259133659 -0.303826 12.7426 4 20 16 0.76 0.20 0.20 0.20 - no geometry warning; 23 clashes; 15 protein contact clashes; high normalized intra; high strain Δ 67.4 Open pose
364 10.700713840325998 -0.280321 -6.51466 5 17 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 26 clashes; 1 protein clash; high strain Δ 52.2 Open pose
374 10.74549312739154 -0.317175 -4.14822 4 20 16 0.76 0.00 0.00 0.00 - yes excluded; geometry warning; 22 clashes; 2 protein clashes; high strain Δ 57.1 Open pose
370 58.499452820207246 -0.262113 6.60063 6 23 18 0.86 0.00 0.20 0.20 - yes excluded; geometry warning; 20 clashes; 1 protein clash; high raw intra Open pose
361 58.770600950025774 -0.389059 -0.519409 6 16 13 0.62 0.20 0.20 0.20 - yes excluded; geometry warning; 21 clashes; 1 protein clash; high raw intra Open pose
367 59.75725312034956 -0.339947 -20.3222 8 17 14 0.67 0.20 0.20 0.20 - yes excluded; geometry warning; 19 clashes; 2 protein clashes Open pose
360 59.81246926598813 -0.421502 -0.157324 3 24 17 0.81 0.00 0.20 0.20 - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes; high raw intra Open pose
357 59.904211056420195 -0.338061 -12.2988 7 17 14 0.67 0.20 0.20 0.20 - yes excluded; geometry warning; 21 clashes; 2 protein clashes Open pose
376 61.245461454346625 -0.232377 3.15961 3 19 15 0.71 0.20 0.20 0.20 - yes excluded; geometry warning; 20 clashes; 2 protein clashes; high raw intra Open pose
366 61.31274073366522 -0.355319 -3.64314 3 22 18 0.86 0.20 0.20 0.20 - yes excluded; geometry warning; 23 clashes; 4 protein clashes; high raw intra Open pose
356 61.40097881920791 -0.36586 -10.9336 5 19 13 0.62 0.20 0.20 0.20 - yes excluded; geometry warning; 26 clashes; 2 protein clashes Open pose
359 61.48516176224802 -0.403851 -8.75094 4 20 17 0.81 0.20 0.20 0.20 - yes excluded; geometry warning; 23 clashes; 2 protein clashes Open pose
377 61.51173990074728 -0.297892 -8.78728 6 20 17 0.81 0.20 0.20 0.20 - yes excluded; geometry warning; 23 clashes; 2 protein clashes Open pose
368 61.7109151100752 -0.335379 20.4432 7 23 17 0.81 0.20 0.20 0.20 - yes excluded; geometry warning; 23 clashes; 2 protein clashes; high normalized intra Open pose
375 62.124241444784914 -0.312453 -7.35549 4 14 10 0.48 0.00 0.00 0.00 - yes excluded; hard geometry fail; 1 severe clash; 3 protein clashes Open pose
369 62.47825356073588 -0.310422 -3.44447 4 21 16 0.76 0.20 0.20 0.20 - yes excluded; geometry warning; 18 clashes; 3 protein clashes Open pose
363 63.31816497785984 -0.278661 -14.8351 6 18 13 0.62 0.20 0.20 0.20 - yes excluded; geometry warning; 24 clashes; 4 protein clashes Open pose
358 64.74757211702781 -0.328929 14.9784 4 24 18 0.86 0.20 0.20 0.20 - yes excluded; geometry warning; 20 clashes; 4 protein clashes; high normalized intra Open pose
362 64.80846384080228 -0.256903 11.2993 5 21 17 0.81 0.20 0.20 0.20 - yes excluded; hard geometry fail; 1 severe clash; 4 protein clashes; high raw intra Open pose
365 65.33790998459783 -0.29804 28.9055 8 20 15 0.71 0.00 0.20 0.20 - yes excluded; geometry warning; 24 clashes; 3 protein clashes; high normalized intra Open pose
373 65.54101327256443 -0.32434 -2.60468 4 24 20 0.95 0.00 0.20 0.20 - yes excluded; geometry warning; 22 clashes; 4 protein clashes Open pose
372 67.9264749606425 -0.325994 7.53943 2 21 17 0.81 0.00 0.20 0.20 - yes excluded; hard geometry fail; 2 severe clashes; 3 protein clashes; high raw intra Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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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

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

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

Open receptor–ligand complex
This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.
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⚗ AI Structural Analysis

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