Summary

IMPPAT Phytochemical identifier: IMPHY007178

Phytochemical name: (2S,3R,4R,5R,6S)-2-[[3,5-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydrochromen-7-yl]oxy]-6-methyloxane-3,4,5-triol

Synonymous chemical names:
kaempferol-3-gluco-7-rhamnoside

External chemical identifiers:
CID:6451393

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC2(O)Cc3c(O)cc(cc3OC2c2ccc(cc2)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C27H34O15/c1-10-18(31)20(33)22(35)25(38-10)39-13-6-15(30)14-8-27(37,42-26-23(36)21(34)19(32)17(9-28)41-26)24(40-16(14)7-13)11-2-4-12(29)5-3-11/h2-7,10,17-26,28-37H,8-9H2,1H3/t10-,17+,18-,19+,20+,21-,22+,23+,24?,25-,26-,27?/m0/s1

InChIKey:
JZMDHNZJOZUDLG-QVBRAHCHSA-N

DeepSMILES:
OC[C@H]O[C@@H]OCO)CccO)cccc6OC%10cccccc6))O)))))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2Oc3cc(OC4CCCCO4)ccc3CC2OC2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(C2OC3CC(OC4CCCCO4)CCC3CC2OC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CC2CCC3CC(CC4CCCCC4)C(C4CCCCC4)CC3C2)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: Flavan-3-ols

NP-Likeness score: 1.851

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Chemical structure download