Summary

IMPPAT Phytochemical identifier: IMPHY012870

Phytochemical name: Rhamnetin-3-O-neohesperidoside

Synonymous chemical names:
rhamnetin-3-o-neohesperidoside

External chemical identifiers:
CID:5487094

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Chemical structure information

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

InChI:
InChI=1S/C28H32O16/c1-9-17(32)19(34)21(36)26(40-9)43-25-20(35)22(37)27(44-28(25)39-3)42-24-18(33)16-14(31)7-11(38-2)8-15(16)41-23(24)10-4-5-12(29)13(30)6-10/h4-9,17,19-22,25-32,34-37H,1-3H3/t9-,17-,19+,20-,21+,22-,25+,26-,27-,28+/m0/s1

InChIKey:
BDQAVVLZKLFTIK-KCYUVNIVSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(OC2CCC(OC3CCCCO3)CO2)c(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCC(OC2CCCCO2)CO1

Scaffold Graph level:
CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCC(CC2CCCCC2)CC1

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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: 1.955

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Chemical structure download