Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002227

Phytochemical name: Caryophyllenol I

Synonymous chemical names:
caryophyllenol I, caryophyllenol i, Bicyclo[7.2.0]undec-3-en-5-ol, 4,11,11-trimethyl-8-methylene-, (1R,3Z,5S,9S)-rel-

External chemical identifiers:
CID:CID_12312991, ChEMBL:CHEMBL4065660

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Chemical structure information

SMILES:
C=C1CC[C@H](O)/C(=C\C[C@@H]2[C@@H]1CC2(C)C)/C

InChI:
InChI=1S/C15H24O/c1-10-6-8-14(16)11(2)5-7-13-12(10)9-15(13,3)4/h5,12-14,16H,1,6-9H2,2-4H3/b11-5-/t12-,13-,14+/m1/s1

InChIKey:
DWUYGFWOANEJRE-GEMYPJNZSA-N

DeepSMILES:
C=CCC[C@H]O)/C=C\C[C@@H][C@@H]9CC4C)C)))))))/C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC=CCC2CCC12

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: 3.574

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Chemical structure download