Summary

IMPPAT Phytochemical identifier: IMPHY002032

Phytochemical name: 7-Deacetyl-1,9-dideoxyforskolin from Coleus forskohlii

Synonymous chemical names:
6-beta-7-beta-dihydroxy-8,13-epoxy-labd-14-en-11-one

External chemical identifiers:
CID:13673340, ZINC:ZINC000025724256

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Chemical structure information

SMILES:
C=C[C@@]1(C)CC(=O)[C@H]2[C@@](O1)(C)[C@@H](O)[C@H]([C@@H]1[C@]2(C)CCCC1(C)C)O

InChI:
InChI=1S/C20H32O4/c1-7-18(4)11-12(21)14-19(5)10-8-9-17(2,3)15(19)13(22)16(23)20(14,6)24-18/h7,13-16,22-23H,1,8-11H2,2-6H3/t13-,14+,15-,16-,18-,19+,20-/m0/s1

InChIKey:
PNQDGVYRLQBNOL-GPRZKFDUSA-N

DeepSMILES:
C=C[C@@]C)CC=O)[C@H][C@@]O6)C)[C@@H]O)[C@H][C@@H][C@]6C)CCCC6C)C)))))))O

Functional groups:
C=CC, CC(C)=O, CO, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCOC2CCC3CCCCC3C12

Scaffold Graph/Node level:
OC1CCOC2CCC3CCCCC3C12

Scaffold Graph level:
CC1CCCC2CCC3CCCCC3C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Labdane diterpenoids

NP-Likeness score: 3.165

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Chemical structure download