Summary

IMPPAT Phytochemical identifier: IMPHY015543

Phytochemical name: Calarene epoxide

Synonymous chemical names:
calarene epoxide

External chemical identifiers:
CID:111446

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Chemical structure information

SMILES:
CC1CCC2C3(C1(C)C1C(C1(C)C)CC3)O2

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

InChIKey:
UYPPHUAQDGUVKN-UHFFFAOYSA-N

DeepSMILES:
CCCCCCC6C)CCC3C)C))CC6)))))O3

Functional groups:
CC1OC1(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2OC23CCC2CC2C3C1

Scaffold Graph/Node level:
C1CC2OC23CCC2CC2C3C1

Scaffold Graph level:
C1CC2CC23CCC2CC2C3C1

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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

NP-Likeness score: 3.379

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Chemical structure download