Summary

IMPPAT Phytochemical identifier: IMPHY007477

Phytochemical name: Betuletrin

Synonymous chemical names:
betuletrin, eupalitin-3-o-beta-d-galactopyranoside

External chemical identifiers:
CID:9805669, ChEMBL:CHEMBL518337, ZINC:ZINC000040865690, SureChEMBL:SCHEMBL5706563

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)c(c(c3)OC)OC)c2ccc(cc2)O)[C@@H]([C@H]([C@H]1O)O)O

InChI:
InChI=1S/C23H24O12/c1-31-12-7-11-14(16(27)21(12)32-2)17(28)22(20(33-11)9-3-5-10(25)6-4-9)35-23-19(30)18(29)15(26)13(8-24)34-23/h3-7,13,15,18-19,23-27,29-30H,8H2,1-2H3/t13-,15+,18+,19-,23+/m1/s1

InChIKey:
FFRYQAOUWMJQCX-LTGKLFRMSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occoccc6=O))cO)ccc6)OC)))OC)))))))cccccc6))O))))))))[C@@H][C@H][C@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1

Scaffold Graph level:
CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1

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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: 1.924

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Chemical structure download