Summary

IMPPAT Phytochemical identifier: IMPHY016929

Phytochemical name: 14-Hydroxy-4,5-dihydro-beta-caryophyllene

Synonymous chemical names:
14-hydroxy-4,5-dihydro-β-caryophyllene

External chemical identifiers:
CID:10036514, ChEMBL:CHEMBL501643, ZINC:ZINC000014920590

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Chemical structure information

SMILES:
OC[C@H]1CCCC(=C)[C@@H]2[C@@H](CC1)C(C2)(C)C

InChI:
InChI=1S/C15H26O/c1-11-5-4-6-12(10-16)7-8-14-13(11)9-15(14,2)3/h12-14,16H,1,4-10H2,2-3H3/t12-,13+,14+/m0/s1

InChIKey:
QPKKKWDNDWSIRV-BFHYXJOUSA-N

DeepSMILES:
OC[C@H]CCCC=C)[C@@H][C@@H]CC9))CC4)C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCCCCC2CCC12

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: 2.41

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Chemical structure download