Summary
IMPPAT Phytochemical identifier: IMPHY008862
Phytochemical name: 7-(8-Formyl-1,7-dihydroxy-5-isopropyl-6-methoxy-3-methyl-2-naphthyl)-2,8-dihydroxy-4-isopropyl-3-methoxy-6-methyl-naphthalene-1-carbaldehyde
Synonymous chemical names:gossypol,6,6'-dimethoxy
External chemical identifiers:CID:375713, ChEMBL:CHEMBL112743, ZINC:ZINC000001634910, SureChEMBL:SCHEMBL2622265
Chemical structure information
SMILES:
O=Cc1c(O)c(OC)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)OC)O)C(C)CInChI:
InChI=1S/C32H34O8/c1-13(2)21-17-9-15(5)23(29(37)25(17)19(11-33)27(35)31(21)39-7)24-16(6)10-18-22(14(3)4)32(40-8)28(36)20(12-34)26(18)30(24)38/h9-14,35-38H,1-8H3InChIKey:
OUHOXIPLBJIWEG-UHFFFAOYSA-NDeepSMILES:
O=CccO)cOC))ccc6cO)ccc6)C))ccC)cccc6O))cC=O))ccc6CC)C)))OC)))O))))))))))))CC)CFunctional groups:
cC=O, cO, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1ccc2cc(-c3ccc4ccccc4c3)ccc2c1Scaffold Graph/Node level:
C1CCC2CC(C3CCC4CCCCC4C3)CCC2C1Scaffold Graph level:
C1CCC2CC(C3CCC4CCCCC4C3)CCC2C1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Lipids and lipid-like moleculesClassyFire Class: Prenol lipids
ClassyFire Subclass: Sesquiterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Sesquiterpenoids
NP Classifier Class: Cadinane sesquiterpenoids
NP-Likeness score: 0.806
Chemical structure download
