Summary
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)OInChI: 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/s1InChIKey: 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
Scaffold Graph/Node/Bond level: O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12
Scaffold Graph/Node level: OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1
Scaffold Graph level: CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1
Functional groups: CO; c=O; cO; cOC; cO[C@@H](C)OC; coc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketidesClassyFire Class: Flavonoids
ClassyFire Subclass: Flavonoid glycosides
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Flavonoids
NP Classifier Class: Flavonols
Synonymous chemical names:betuletrin, eupalitin-3-o-beta-d-galactopyranoside
External chemical identifiers:CID:9805669; ChEMBL:CHEMBL518337; ZINC:ZINC000040865690; SureChEMBL:SCHEMBL5706563
Chemical structure download