Summary

IMPPAT Phytochemical identifier: IMPHY009986

Phytochemical name: 1-[(1S,3aR,7aR)-1,5-dimethyl-1,2,3,6,7,7a-hexahydroinden-3a-yl]-2-methylpropan-1-one

Synonymous chemical names:
indipone

External chemical identifiers:
CID:15241195, ZINC:ZINC000085919683

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Chemical structure information

SMILES:
CC1=C[C@@]2([C@H](CC1)[C@H](CC2)C)C(=O)C(C)C

InChI:
InChI=1S/C15H24O/c1-10(2)14(16)15-8-7-12(4)13(15)6-5-11(3)9-15/h9-10,12-13H,5-8H2,1-4H3/t12-,13+,15-/m0/s1

InChIKey:
NUTDFMLLZCEHML-GUTXKFCHSA-N

DeepSMILES:
CC=C[C@@][C@H]CC6))[C@H]CC5))C)))C=O)CC)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCCC2CC1

Scaffold Graph/Node level:
C1CCC2CCCC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Bisabolane sesquiterpenoids

NP-Likeness score: 1.879

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Chemical structure download