Summary

IMPPAT Phytochemical identifier: IMPHY010637

Phytochemical name: Melicitrin

Synonymous chemical names:
melicitrin

Chemical structure information

SMILES:
Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1cc(O[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)c(c(c1)O)O

InChI:
InChI=1S/C20H18O12/c21-7-3-8(22)13-11(4-7)31-19(17(28)16(13)27)6-1-9(23)14(25)12(2-6)32-20-18(29)15(26)10(24)5-30-20/h1-4,10,15,18,20-26,28-29H,5H2/t10-,15-,18+,20-/m0/s1

InChIKey:
FRXOVWDFSLBWFC-QVNURTARSA-N

DeepSMILES:
OcccO)ccc6)occc6=O))O))cccO[C@@H]OC[C@@H][C@@H][C@H]6O))O))O))))))ccc6)O))O

Functional groups:
CO, c=O, cO, cO[C@@H](C)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2cccc(OC3CCCCO3)c2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCCC(OC3CCCCO3)C2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCC(CC3CCCCC3)C2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols

NP-Likeness score: 2.2

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Chemical structure download