Summary

IMPPAT Phytochemical identifier: IMPHY002325

Phytochemical name: Isohimachalone

Synonymous chemical names:
isohimachalone

Chemical structure information

SMILES:
CC1=C[C@H]2[C@](CC1)(C)C(=O)CCCC2(C)C

InChI:
InChI=1S/C15H24O/c1-11-7-9-15(4)12(10-11)14(2,3)8-5-6-13(15)16/h10,12H,5-9H2,1-4H3/t12-,15-/m1/s1

InChIKey:
ONVBTIRUZXIQMC-IUODEOHRSA-N

DeepSMILES:
CC=C[C@H][C@]CC6))C)C=O)CCCC7C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCCC2C=CCCC12

Scaffold Graph/Node level:
OC1CCCCC2CCCCC12

Scaffold Graph level:
CC1CCCCC2CCCCC12

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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: Allohimachalane sesquiterpenoids

NP-Likeness score: 2.381

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Chemical structure download