Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018131

Phytochemical name: (+)-8-Hydroxycalamenene

Synonymous chemical names:
(+)-8-Hydroxycalamenene

External chemical identifiers:
CID:CID_442519, ChEBI:CHEBI:8, ZINC:ZINC000004098432, FDASRS:WO6P8O31JY, SureChEMBL:SCHEMBL4742053

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Chemical structure information

SMILES:
CC([C@H]1CC[C@@H](c2c1cc(C)cc2O)C)C

InChI:
InChI=1S/C15H22O/c1-9(2)12-6-5-11(4)15-13(12)7-10(3)8-14(15)16/h7-9,11-12,16H,5-6H2,1-4H3/t11-,12+/m0/s1

InChIKey:
FDMKIGKOMRSCAW-NWDGAFQWSA-N

DeepSMILES:
CC[C@H]CC[C@@H]cc6ccC)cc6O)))))))C)))))C

Functional groups:
cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCCC2

Scaffold Graph/Node level:
C1CCC2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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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: Cadinane sesquiterpenoids

NP-Likeness score: 1.775

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Chemical structure download