Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000663

Phytochemical name: Ascaridole

Synonymous chemical names:
ascaridole”, ascaridole, Ascaridol, Ascaridole, ascaridol

External chemical identifiers:
CID:CID_10545, ChEMBL:CHEMBL467614, ChEBI:CHEBI:2866, SureChEMBL:SCHEMBL156673

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Chemical structure information

SMILES:
CC(C12CCC(OO1)(C=C2)C)C

InChI:
InChI=1S/C10H16O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6,8H,5,7H2,1-3H3

InChIKey:
MGYMHQJELJYRQS-UHFFFAOYSA-N

DeepSMILES:
CCCCCCOO6))C=C6))C)))))C

Functional groups:
CC=CC, COOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCC1OO2

Scaffold Graph/Node level:
C1CC2CCC1OO2

Scaffold Graph level:
C1CC2CCC1CC2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Dioxanes

ClassyFire Subclass: 1,2-dioxanes

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Menthane monoterpenoids

NP-Likeness score: 3.25

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Chemical structure download