Summary

IMPPAT Phytochemical identifier: IMPHY008838

Phytochemical name: Gamatin

Synonymous chemical names:
gamatin

Chemical structure information

SMILES:
COc1c2c(occ(c2=O)c2ccc3c(c2)OCO3)cc2c1cco2

InChI:
InChI=1S/C19H12O6/c1-21-19-11-4-5-22-14(11)7-16-17(19)18(20)12(8-23-16)10-2-3-13-15(6-10)25-9-24-13/h2-8H,9H2,1H3

InChIKey:
FRVADZRMUKVHBJ-UHFFFAOYSA-N

DeepSMILES:
COcccoccc6=O))cccccc6)OCO5)))))))))))ccc6cco5

Functional groups:
c1cOCO1, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccc3c(c2)OCO3)coc2cc3occc3cc12

Scaffold Graph/Node level:
OC1C(C2CCC3OCOC3C2)COC2CC3OCCC3CC21

Scaffold Graph level:
CC1C(C2CCC3CCCC3C2)CCC2CC3CCCC3CC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflav-2-enes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 1.09

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Chemical structure download