Summary

IMPPAT Phytochemical identifier: IMPHY012598

Phytochemical name: Aristolene

Synonymous chemical names:
(-)-aristolene, aristol-9-ene, aristolen, aristolene

External chemical identifiers:
CID:530421, ChEBI:167397

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Chemical structure information

SMILES:
CC1CCCC2=CCC3C(C12C)C3(C)C

InChI:
InChI=1S/C15H24/c1-10-6-5-7-11-8-9-12-13(14(12,2)3)15(10,11)4/h8,10,12-13H,5-7,9H2,1-4H3

InChIKey:
FOBXOZMHEKILEY-UHFFFAOYSA-N

DeepSMILES:
CCCCCC=CCCCC%106C))C3C)C

Functional groups:
CC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2C2CC2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1CC12

Scaffold Graph level:
C1CCC2C(C1)CCC1CC12

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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: Aristolane sesquiterpenoids

NP-Likeness score: 3.004

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Chemical structure download