gossypol   

GtoPdb Ligand ID: 4204

2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 6
Rotatable bonds 5
Topological polar surface area 155.52
Molecular weight 518.19
XLogP 8.16
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES O=Cc1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)O)O)C(C)C
Isomeric SMILES O=Cc1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)O)O)C(C)C
InChI InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3
InChI Key QBKSWRVVCFFDOT-UHFFFAOYSA-N
Classification
Compound class Natural product or derivative
IUPAC Name
7-[8-formyl-1,6,7-trihydroxy-3-methyl-5-(propan-2-yl)naphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-(propan-2-yl)naphthalene-1-carbaldehyde
Database Links
CAS Registry No. 303-45-7 (source: Scifinder)
ChEMBL Ligand CHEMBL51483
DrugCentral Ligand 1328
GtoPdb PubChem SID 178101021
PubChem CID 3503
Search Google for chemical match using the InChIKey QBKSWRVVCFFDOT-UHFFFAOYSA-N
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Wikipedia Gossypol

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