Summary

IMPPAT Phytochemical identifier: IMPHY003769

Phytochemical name: (1S,3abeta,8abeta)-Octahydro-1beta,4beta-dihydroxy-7-isopropylidene-1,4-dimethylazulen-6(5H)-one

Synonymous chemical names:
isozedoarondiol

External chemical identifiers:
CID:14632999, ChEMBL:CHEMBL2332428, ZINC:ZINC000034332552

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Chemical structure information

SMILES:
CC(=C1C[C@H]2[C@@H]([C@@](CC1=O)(C)O)CC[C@]2(C)O)C

InChI:
InChI=1S/C15H24O3/c1-9(2)10-7-12-11(5-6-14(12,3)17)15(4,18)8-13(10)16/h11-12,17-18H,5-8H2,1-4H3/t11-,12-,14-,15-/m0/s1

InChIKey:
TXIKNNOOLCGADE-JURCDPSOSA-N

DeepSMILES:
CC=CC[C@H][C@@H][C@@]CC7=O)))C)O))CC[C@]5C)O))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC2CCCC2CCC1=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: 2.642

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Chemical structure download