Summary

IMPPAT Phytochemical identifier: IMPHY012602

Phytochemical name: Aristolene epoxide

Synonymous chemical names:
aristolene epoxide

External chemical identifiers:
CID:535269, ChEBI:167351

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Chemical structure information

SMILES:
CC1CCCC23C1(C)C1C(C1(C)C)CC3O2

InChI:
InChI=1S/C15H24O/c1-9-6-5-7-15-11(16-15)8-10-12(13(10,2)3)14(9,15)4/h9-12H,5-8H2,1-4H3

InChIKey:
WDIRTEJWYGLLSB-UHFFFAOYSA-N

DeepSMILES:
CCCCCCC6C)CCC3C)C))CC6O7

Functional groups:
CC1OC1(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC23OC2CC2CC2C3C1

Scaffold Graph/Node level:
C1CCC23OC2CC2CC2C3C1

Scaffold Graph level:
C1CCC23CC2CC2CC2C3C1

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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: Aristolane sesquiterpenoids, Cycloeudesmane sesquiterpenoids

NP-Likeness score: 3.247

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Chemical structure download