Summary

IMPPAT Phytochemical identifier: IMPHY004972

Phytochemical name: Vulgarone B

Synonymous chemical names:
longiverbenone, vulgarone b, vulgarones b

External chemical identifiers:
CID:530428, ChEMBL:CHEMBL2272434

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Chemical structure information

SMILES:
CC1=CC(=O)C2C3C1C2(C)CCCC3(C)C

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

InChIKey:
KTPOZFYJWLGJGH-UHFFFAOYSA-N

DeepSMILES:
CC=CC=O)CCC6C4C)CCCC7C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2C3CCCCC2C13

Scaffold Graph/Node level:
OC1CCC2C3CCCCC2C13

Scaffold Graph level:
CC1CCC2C3CCCCC2C13

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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: Longipinane sesquiterpenoids

NP-Likeness score: 2.64

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Chemical structure download