Summary

IMPPAT Phytochemical identifier: IMPHY017819

Phytochemical name: (4aR,4bR,10aR)-7-Isopropyl-1,1,4a-trimethyl-3,4,4a,4b,5,6,10,10a-octahydrophenanthren-2(1H)-one

Synonymous chemical names:
abieta-7,13-dien-3-one, abieta-7,13-diene-3-one

External chemical identifiers:
CID:91741017, ZINC:ZINC000034551121

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Chemical structure information

SMILES:
CC(C1=CC2=CC[C@@H]3[C@]([C@H]2CC1)(C)CCC(=O)C3(C)C)C

InChI:
InChI=1S/C20H30O/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(3,4)18(21)10-11-20(16,17)5/h7,12-13,16-17H,6,8-11H2,1-5H3/t16-,17-,20+/m0/s1

InChIKey:
BOPYLVIBVAFZAH-ABSDTBQOSA-N

DeepSMILES:
CCC=CC=CC[C@@H][C@][C@H]6CC%10)))C)CCC=O)C6C)C))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CC=C3C=CCCC32)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3CCCCC32)C1

Scaffold Graph level:
CC1CCC2C(CCC3CCCCC32)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Abietane diterpenoids

NP-Likeness score: 3.147

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Chemical structure download