Summary

IMPPAT Phytochemical identifier: IMPHY006094

Phytochemical name: Ellagic acid 4-O-xylopyranoside

Synonymous chemical names:
ellagic acid-4-o-beta-d-xylopyranoside

External chemical identifiers:
CID:5487461, ChEMBL:CHEMBL1939391, ChEBI:167700, ZINC:ZINC000073158469

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Chemical structure information

SMILES:
O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O

InChI:
InChI=1S/C19H14O12/c20-6-1-4-9-10-5(18(27)30-15(9)12(6)23)2-8(13(24)16(10)31-17(4)26)29-19-14(25)11(22)7(21)3-28-19/h1-2,7,11,14,19-25H,3H2/t7-,11+,14-,19+/m1/s1

InChIKey:
KNURQRIPZJJYQO-PJIMMEPBSA-N

DeepSMILES:
O[C@@H]CO[C@H][C@@H][C@H]6O))O))Occcc=O)occc6cc%10O))oc=O)c6ccc%10O))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=c1oc2cc(OC3CCCCO3)cc3c(=O)oc4cccc1c4c23

Scaffold Graph/Node level:
OC1OC2CC(OC3CCCCO3)CC3C(O)OC4CCCC1C4C23

Scaffold Graph level:
CC1CC2CC(CC3CCCCC3)CC3C(C)CC4CCCC1C4C23

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Tannins

ClassyFire Subclass: Hydrolyzable tannins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.861

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Chemical structure download