Summary

IMPPAT Phytochemical identifier: IMPHY014259

Phytochemical name: beta-Chamigrenic acid

Synonymous chemical names:
beta-chamigrenic acid

External chemical identifiers:
CID:13648247

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Chemical structure information

SMILES:
OC(=O)C1=CC[C@]2(CC1)C(=C)CCCC2(C)C

InChI:
InChI=1S/C15H22O2/c1-11-5-4-8-14(2,3)15(11)9-6-12(7-10-15)13(16)17/h6H,1,4-5,7-10H2,2-3H3,(H,16,17)/t15-/m0/s1

InChIKey:
TYVCBWCQQAMFRG-HNNXBMFYSA-N

DeepSMILES:
OC=O)C=CC[C@]CC6))C=C)CCCC6C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCCC12CC=CCC2

Scaffold Graph/Node level:
CC1CCCCC12CCCCC2

Scaffold Graph level:
CC1CCCCC12CCCCC2

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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: Chamigrane sesquiterpenoids

NP-Likeness score: 2.995

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Chemical structure download