Summary

IMPPAT Phytochemical identifier: IMPHY017678

Phytochemical name: 15-Norcaryophyllen-3-one

Synonymous chemical names:
(e)-12-norcaryo-phyll-5-en-2-one, (e)-12-norcaryophyll-5-en-2-one

External chemical identifiers:
CID:6857764, ChEMBL:CHEMBL3039141

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Chemical structure information

SMILES:
C/C/1=CCCC(=O)C2C(CC1)C(C2)(C)C

InChI:
InChI=1S/C14H22O/c1-10-5-4-6-13(15)11-9-14(2,3)12(11)8-7-10/h5,11-12H,4,6-9H2,1-3H3/b10-5+

InChIKey:
MBZBBVTYLUNZPJ-BJMVGYQFSA-N

DeepSMILES:
C/C=CCCC=O)CCCC9))CC4)C)C

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

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Molecular scaffolds

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

Scaffold Graph/Node level:
OC1CCCCCCC2CCC12

Scaffold Graph level:
CC1CCCCCCC2CCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Caryophyllane sesquiterpenoids

NP-Likeness score: 2.633

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Chemical structure download