Summary

IMPPAT Phytochemical identifier: IMPHY000787

Phytochemical name: Indicumenone

Synonymous chemical names:
indicumenone

External chemical identifiers:
CID:46173956, ChEBI:81218, ZINC:ZINC000013482229

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Chemical structure information

SMILES:
CC1=CC[C@@H](CC1=O)[C@@](C/C=C/C(O)(C)C)(O)C

InChI:
InChI=1S/C15H24O3/c1-11-6-7-12(10-13(11)16)15(4,18)9-5-8-14(2,3)17/h5-6,8,12,17-18H,7,9-10H2,1-4H3/b8-5+/t12-,15+/m0/s1

InChIKey:
PJTUFUCFUDAEPU-YYTFBVJBSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCCC1

Scaffold Graph/Node level:
OC1CCCCC1

Scaffold Graph level:
CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Bisabolane sesquiterpenoids

NP-Likeness score: 2.708

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Chemical structure download