Summary

IMPPAT Phytochemical identifier: IMPHY000052

Phytochemical name: Alismoxide

Synonymous chemical names:
alismoxide

External chemical identifiers:
CID:10988340, ChEMBL:CHEMBL2386511, ZINC:ZINC000026832397, MolPort-039-052-288

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Chemical structure information

SMILES:
CC(C1=C[C@H]2[C@H]([C@](CC1)(C)O)CC[C@]2(C)O)C

InChI:
InChI=1S/C15H26O2/c1-10(2)11-5-7-14(3,16)12-6-8-15(4,17)13(12)9-11/h9-10,12-13,16-17H,5-8H2,1-4H3/t12-,13+,14-,15+/m1/s1

InChIKey:
IWQURBSTAIRNAE-BARDWOONSA-N

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

Functional groups:
CC(C)=CC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCCC2CCC1

Scaffold Graph/Node level:
C1CCC2CCCC2CC1

Scaffold Graph level:
C1CCC2CCCC2CC1

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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: 2.839

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Chemical structure download