bengalensol   Click here for help

GtoPdb Ligand ID: 12469

Compound class: Natural product
Comment: Bengalensol is a naturally occurring plant compound.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 55.76
Molecular weight 330.42
XLogP 1.86
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES C[C@]12CC(=O)C3=C(CCO3)[C@H]2CC[C@@]45C[C@H]6C[C@@H]([C@@H]14)O[C@@]6(C5)CO
Isomeric SMILES C[C@@]12CC(=O)C3=C([C@H]1CC[C@]45[C@H]2[C@@H]6C[C@H](C4)[C@@](C5)(O6)CO)CCO3
InChI InChI=1S/C20H26O4/c1-18-8-14(22)16-12(3-5-23-16)13(18)2-4-19-7-11-6-15(17(18)19)24-20(11,9-19)10-21/h11,13,15,17,21H,2-10H2,1H3/t11-,13-,15+,17+,18-,19+,20+/m1/s1
InChI Key YANUZUAPWHSRRX-VFOQGZOASA-N
Classification Click here for help
Compound class Natural product
Database Links Click here for help
Specialist databases
GPCRdb Ligand bengalensol
Other databases
GtoPdb PubChem SID 479821259
PubChem CID 102129367
Search Google for chemical match using the InChIKey YANUZUAPWHSRRX-VFOQGZOASA-N
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UniChem Connectivity Search for chemical match using the InChIKey YANUZUAPWHSRRX-VFOQGZOASA-N