Summary

IMPPAT Phytochemical identifier: IMPHY017851

Phytochemical name: Isomustakone

Synonymous chemical names:
isomustakone

External chemical identifiers:
CID:91748747

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Chemical structure information

SMILES:
CC(C1CCC2(C3[C@H]1[C@H]2C(=O)C=C3)C)C

InChI:
InChI=1S/C14H20O/c1-8(2)9-6-7-14(3)10-4-5-11(15)13(14)12(9)10/h4-5,8-10,12-13H,6-7H2,1-3H3/t9?,10?,12-,13+,14?/m0/s1

InChIKey:
GZLLVGOKTRVUIU-QAVIKODMSA-N

DeepSMILES:
CCCCCCC[C@H]6[C@H]4C=O)C=C6))))))C)))))C

Functional groups:
CC=CC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2C3CCCC2C13

Scaffold Graph/Node level:
OC1CCC2C3CCCC2C13

Scaffold Graph level:
CC1CCC2C3CCCC2C13

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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: Copaane sesquiterpenoids

NP-Likeness score: 2.92

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Chemical structure download