Summary

IMPPAT Phytochemical identifier: IMPHY016556

Phytochemical name: Caryophylla-2(12),6-dien-5-one

Synonymous chemical names:
caryophylla-2(12),6-dien-5-one

External chemical identifiers:
CID:91748678

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Chemical structure information

SMILES:
C=C1CCC(=O)/C(=CC[C@@H]2[C@@H]1CC2(C)C)/C

InChI:
InChI=1S/C15H22O/c1-10-6-8-14(16)11(2)5-7-13-12(10)9-15(13,3)4/h5,12-13H,1,6-9H2,2-4H3/b11-5-/t12-,13-/m1/s1

InChIKey:
UVPVOJNEDSOAHT-WNIKWDQDSA-N

DeepSMILES:
C=CCCC=O)/C=CC[C@@H][C@@H]9CC4C)C)))))))/C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC(=O)C=CCC2CCC12

Scaffold Graph/Node level:
CC1CCC(O)CCCC2CCC12

Scaffold Graph level:
CC1CCCC2CCC2C(C)CC1

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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: 3.1

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Chemical structure download