Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID018008

Phytochemical name: 14-hydroxy-9-epi-b-caryophyllene

Synonymous chemical names:
14-hydroxy-9-epi-b-caryophyllene

Chemical structure information

SMILES:
OCC1(C)C[C@@H]2[C@H]1CC/C(=C\CCC2=C)/C

InChI:
InChI=1S/C15H24O/c1-11-5-4-6-12(2)13-9-15(3,10-16)14(13)8-7-11/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5-/t13-,14+,15?/m0/s1

InChIKey:
DFMBJBXEHZSTJQ-KVBBHTPDSA-N

DeepSMILES:
OCCC)C[C@@H][C@H]4CC/C=C\CCC9=C)))))/C

Functional groups:
CO, C/C=C(/C)C, C=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC=CCCC2CCC12

Scaffold Graph/Node level:
CC1CCCCCCC2CCC12

Scaffold Graph level:
CC1CCCCCCC2CCC12

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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: Caryophyllane sesquiterpenoids

NP-Likeness score: 3.55

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Chemical structure download