Summary

IMPPAT Phytochemical identifier: IMPHY004396

Phytochemical name: Mesuagin

Synonymous chemical names:
mesuagin

External chemical identifiers:
CID:5319380, ChEMBL:CHEMBL198546, ChEBI:166644, ZINC:ZINC000014589301

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Chemical structure information

SMILES:
O=c1oc2c3C=CC(Oc3c(c(c2c(c1)c1ccccc1)O)C(=O)C(C)C)(C)C

InChI:
InChI=1S/C24H22O5/c1-13(2)20(26)19-21(27)18-16(14-8-6-5-7-9-14)12-17(25)28-22(18)15-10-11-24(3,4)29-23(15)19/h5-13,27H,1-4H3

InChIKey:
SVCPILBFQWTZFW-UHFFFAOYSA-N

DeepSMILES:
O=coccC=CCOc6ccc%10cc%14)cccccc6))))))))O))C=O)CC)C))))))C)C

Functional groups:
c=O, cC(C)=O, cC=CC, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)c2ccc3c(c2o1)C=CCO3

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)C2CCC3OCCCC3C2O1

Scaffold Graph level:
CC1CC(C2CCCCC2)C2CCC3CCCCC3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Neoflavonoids

ClassyFire Subclass: Prenylated neoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Pyranocoumarins, Simple coumarins

NP-Likeness score: 2.006

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Chemical structure download