Summary

IMPPAT Phytochemical identifier: IMPHY000473

Phytochemical name: 6Beta,7beta,9alpha-trihydroxy-8,13-epoxy-labd-14-en-11-one

Synonymous chemical names:
6beta,7beta,9alpha-trihydroxy-8,13-epoxy-labd-14-en-11-one

Chemical structure information

SMILES:
C=CC1(C)CC(=O)C2(C(O1)(C)C(O)C(C1C2(C)CCCC1(C)C)O)O

InChI:
InChI=1S/C20H32O5/c1-7-17(4)11-12(21)20(24)18(5)10-8-9-16(2,3)14(18)13(22)15(23)19(20,6)25-17/h7,13-15,22-24H,1,8-11H2,2-6H3

InChIKey:
BEXJRVNGEWHUJR-UHFFFAOYSA-N

DeepSMILES:
C=CCC)CC=O)CCO6)C)CO)CCC6C)CCCC6C)C)))))))O))))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: 2.938

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Chemical structure download