Summary

IMPPAT Phytochemical identifier: IMPHY010373

Phytochemical name: Quercetin 3-robinobioside-7-rhamnoside

Synonymous chemical names:
quercetin 3-o-robinobioside-7-o-rhamnoside

External chemical identifiers:
CID:44259113

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Chemical structure information

SMILES:
OC1C(O)[C@@H](OC([C@@H]1O)CO[C@@H]1OC(C)[C@@H]([C@@H](C1O)O)O)Oc1c(oc2c(c1=O)c(O)cc(c2)O[C@@H]1OC(C)[C@@H]([C@@H](C1O)O)O)c1ccc(c(c1)O)O

InChI:
InChI=1S/C33H40O20/c1-9-19(37)23(41)26(44)31(48-9)47-8-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-15(36)6-12(50-32-27(45)24(42)20(38)10(2)49-32)7-16(18)51-29(30)11-3-4-13(34)14(35)5-11/h3-7,9-10,17,19-21,23-28,31-39,41-46H,8H2,1-2H3/t9?,10?,17?,19-,20-,21-,23-,24-,25?,26?,27?,28?,31+,32-,33-/m0/s1

InChIKey:
BFCXCFJUDBNEMU-ZUCOALMRSA-N

DeepSMILES:
OCCO)[C@@H]OC[C@@H]6O))CO[C@@H]OCC)[C@@H][C@@H]C6O))O))O)))))))))Occoccc6=O))cO)ccc6)O[C@@H]OCC)[C@@H][C@@H]C6O))O))O))))))))))))cccccc6)O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12

Scaffold Graph/Node level:
OC1C2CCC(OC3CCCCO3)CC2OC(C2CCCCC2)C1OC1CCCC(COC2CCCCO2)O1

Scaffold Graph level:
CC1C2CCC(CC3CCCCC3)CC2CC(C2CCCCC2)C1CC1CCCC(CCC2CCCCC2)C1

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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: 1.631

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Chemical structure download