Summary

IMPPAT Phytochemical identifier: IMPHY004864

Phytochemical name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

Synonymous chemical names:
quercetin 3-gentiobioside, quercetin-3-gentiobioside

External chemical identifiers:
CID:44259146

---

Chemical structure information

SMILES:
OCC1O[C@@H](OCC2O[C@@H](Oc3c(oc4c(c3=O)c(O)cc(c4)O)c3ccc(c(c3)O)O)C(C([C@@H]2O)O)O)C([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)40-7-15-18(34)21(37)23(39)27(43-15)44-25-19(35)16-12(32)4-9(29)5-13(16)41-24(25)8-1-2-10(30)11(31)3-8/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14?,15?,17-,18-,20+,21?,22?,23?,26-,27+/m1/s1

InChIKey:
FDRQPMVGJOQVTL-XRWHQDDYSA-N

DeepSMILES:
OCCO[C@@H]OCCO[C@@H]Occoccc6=O))cO)ccc6)O)))))))cccccc6)O))O))))))))CC[C@@H]6O))O))O)))))))C[C@H][C@@H]6O))O))O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCC(COC2CCCCO2)O1

Scaffold Graph level:
CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCC(CCC2CCCCC2)C1

---

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: 1.865

---

Chemical structure download