Summary

IMPPAT Phytochemical identifier: IMPHY005652

Phytochemical name: Syringetin-3-glucoside

Synonymous chemical names:
syringetin-3-glucoside

External chemical identifiers:
CID:20056942, ChEMBL:CHEMBL2165404, SureChEMBL:SCHEMBL4650081

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Chemical structure information

SMILES:
OC[C@H]1OC(Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C23H24O13/c1-32-12-3-8(4-13(33-2)16(12)27)21-22(18(29)15-10(26)5-9(25)6-11(15)34-21)36-23-20(31)19(30)17(28)14(7-24)35-23/h3-6,14,17,19-20,23-28,30-31H,7H2,1-2H3/t14-,17-,19+,20-,23?/m1/s1

InChIKey:
JMFWYRWPJVEZPV-BZMFKJDCSA-N

DeepSMILES:
OC[C@H]OCOccoccc6=O))cO)ccc6)O)))))))cccOC))ccc6)OC)))O))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, c=O, cO, cOC, cOC(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: 1.991

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Chemical structure download