Summary

IMPPAT Phytochemical identifier: IMPHY015426

Phytochemical name: 6,7-Bisepoxy-sec-calamenene

Synonymous chemical names:
6,7-bisepoxy-sec-calamenene

External chemical identifiers:
CID:74370577

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Chemical structure information

SMILES:
Cc1ccc2c(c1)OC1(OC2(C)CC1)C(C)C

InChI:
InChI=1S/C15H20O2/c1-10(2)15-8-7-14(4,17-15)12-6-5-11(3)9-13(12)16-15/h5-6,9-10H,7-8H2,1-4H3

InChIKey:
ZOYQOKPXTQBYKL-UHFFFAOYSA-N

DeepSMILES:
Ccccccc6)OCOC6C)CC5))))CC)C

Functional groups:
cOC(C)(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)OC1CCC2O1

Scaffold Graph/Node level:
C1CCC2C(C1)OC1CCC2O1

Scaffold Graph level:
C1CCC2C(C1)CC1CCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Ethers

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Bisabolane sesquiterpenoids

NP-Likeness score: 1.23

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Chemical structure download