Summary

IMPPAT Phytochemical identifier: IMPHY013532

Phytochemical name: Vulgarone A

Synonymous chemical names:
vulgarones a

External chemical identifiers:
CID:73809947, ChEBI:167999

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Chemical structure information

SMILES:
CC1=CC2C3C(=O)C1C3(C)CCCC2(C)C

InChI:
InChI=1S/C15H22O/c1-9-8-10-12-13(16)11(9)15(12,4)7-5-6-14(10,2)3/h8,10-12H,5-7H2,1-4H3

InChIKey:
KKQDNHZABGRCAS-UHFFFAOYSA-N

DeepSMILES:
CC=CCCC=O)C6C4C)CCCC9C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C2C=CC3CCCCC2C13

Scaffold Graph/Node level:
OC1C2CCC3CCCCC2C31

Scaffold Graph level:
CC1C2CCC3CCCCC2C31

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Himachalane sesquiterpenoids

NP-Likeness score: 2.037

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Chemical structure download