Summary

IMPPAT Phytochemical identifier: IMPHY003278

Phytochemical name: 4-Ipomeanol

Synonymous chemical names:
4-ipomeanol, ipomeanol

External chemical identifiers:
CID:36284, ChEMBL:CHEMBL1743358, ChEBI:173764, FDASRS:URT1FLO407, SureChEMBL:SCHEMBL61911

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Chemical structure information

SMILES:
CC(CCC(=O)c1cocc1)O

InChI:
InChI=1S/C9H12O3/c1-7(10)2-3-9(11)8-4-5-12-6-8/h4-7,10H,2-3H2,1H3

InChIKey:
RJYQLMILDVERHH-UHFFFAOYSA-N

DeepSMILES:
CCCCC=O)ccocc5))))))))O

Functional groups:
CO, cC(C)=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccoc1

Scaffold Graph/Node level:
C1CCOC1

Scaffold Graph level:
C1CCCC1

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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-Likeness score: 1.086

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Chemical structure download