Summary

IMPPAT Phytochemical identifier: IMPHY010605

Phytochemical name: Lomatin

Synonymous chemical names:
jatamansinol, lomatin

External chemical identifiers:
CID:600670, ChEMBL:CHEMBL1414353, ChEBI:91573, SureChEMBL:SCHEMBL6273711, MolPort-001-742-150

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Chemical structure information

SMILES:
O=c1ccc2c(o1)c1CC(O)C(Oc1cc2)(C)C

InChI:
InChI=1S/C14H14O4/c1-14(2)11(15)7-9-10(18-14)5-3-8-4-6-12(16)17-13(8)9/h3-6,11,15H,7H2,1-2H3

InChIKey:
UJSHBYQGQRPVNO-UHFFFAOYSA-N

DeepSMILES:
O=ccccco6)cCCO)COc6cc%10))))C)C

Functional groups:
CO, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccc3c(c2o1)CCCO3

Scaffold Graph/Node level:
OC1CCC2CCC3OCCCC3C2O1

Scaffold Graph level:
CC1CCC2CCC3CCCCC3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Pyranocoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Pyranocoumarins, Simple coumarins

NP-Likeness score: 2.309

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Chemical structure download