Summary

IMPPAT Phytochemical identifier: IMPHY013966

Phytochemical name: (4aS,10aS)-7-hydroxy-1,1,4a-trimethyl-8-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one

Synonymous chemical names:
7-oxototarol

External chemical identifiers:
CID:484444, ZINC:ZINC000005963319

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Chemical structure information

SMILES:
O=C1C[C@H]2C(C)(C)CCC[C@@]2(c2c1c(C(C)C)c(O)cc2)C

InChI:
InChI=1S/C20H28O2/c1-12(2)17-14(21)8-7-13-18(17)15(22)11-16-19(3,4)9-6-10-20(13,16)5/h7-8,12,16,21H,6,9-11H2,1-5H3/t16-,20+/m0/s1

InChIKey:
AYKJSPZJUSBRBO-OXJNMPFZSA-N

DeepSMILES:
O=CC[C@H]CC)C)CCC[C@@]6cc%10cCC)C))cO)cc6))))))C

Functional groups:
cC(C)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCCCC2c2ccccc21

Scaffold Graph/Node level:
OC1CC2CCCCC2C2CCCCC12

Scaffold Graph level:
CC1CC2CCCCC2C2CCCCC12

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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: Totarane diterpenoids

NP-Likeness score: 2.16

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Chemical structure download