Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018011

Phytochemical name: 10,11-Epoxycalamenene

Synonymous chemical names:
10,11-Epoxycalamenene

External chemical identifiers:
CID:CID_91747412

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Chemical structure information

SMILES:
Cc1ccc2c(c1)C1CC[C@@]2(C)OC1(C)C

InChI:
InChI=1S/C15H20O/c1-10-5-6-13-11(9-10)12-7-8-15(13,4)16-14(12,2)3/h5-6,9,12H,7-8H2,1-4H3/t12?,15-/m1/s1

InChIKey:
RWNMGACJGXHHHN-WPZCJLIBSA-N

DeepSMILES:
Ccccccc6)CCC[C@@]6C)OC6C)C

Functional groups:
COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)C1CCC2OC1

Scaffold Graph/Node level:
C1CCC2C3CCC(CO3)C2C1

Scaffold Graph level:
C1CCC2C3CCC(CC3)C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Tetralins

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Bisabolane sesquiterpenoids

NP-Likeness score: 1.677

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Chemical structure download