Summary

IMPPAT Phytochemical identifier: IMPHY003957

Phytochemical name: (1S,4S)-1,4-dimethyl-7-propan-2-ylidene-1,2,3,4,5,8-hexahydroazulen-6-one

Synonymous chemical names:
(+)-calamusenone, 1(5),7(11)-guaiadien-8-one, calamusenone, calamusenone (3,8-dimethyl-5 (1-methylethylidene-1,2,3,4,5,6,7,8-octahydro azulene-6-one)

External chemical identifiers:
CID:91752790, ZINC:ZINC000015264547

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Chemical structure information

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

InChI:
InChI=1S/C15H22O/c1-9(2)13-8-14-10(3)5-6-12(14)11(4)7-15(13)16/h10-11H,5-8H2,1-4H3/t10-,11-/m0/s1

InChIKey:
WJQUHMZHLUTNPJ-QWRGUYRKSA-N

DeepSMILES:
C[C@H]CC=O)C=CC)C))CC=C7CC[C@@H]5C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC2=C(CCC2)CCC1=O

Scaffold Graph/Node level:
CC1CC2CCCC2CCC1O

Scaffold Graph level:
CC1CCC2CCCC2CC1C

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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: Guaiane sesquiterpenoids

NP-Likeness score: 2.116

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Chemical structure download