Summary

IMPPAT Phytochemical identifier: IMPHY005473

Phytochemical name: Robinin

Synonymous chemical names:
kaempferol-3-robinobioside-7-rhamnoside (robinin), robinin

External chemical identifiers:
CID:5281693, ChEBI:8878, ZINC:ZINC000085643559, FDASRS:75RT1VGM60, SureChEMBL:SCHEMBL241939, MolPort-005-945-341

---

Chemical structure information

SMILES:
Oc1ccc(cc1)c1oc2cc(O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O)O

InChI:
InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1

InChIKey:
PEFASEPMJYRQBW-HKWQTAEVSA-N

DeepSMILES:
Occcccc6))cocccO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O))))))ccc6c=O)c%10O[C@@H]O[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@@H][C@@H][C@H]6O))O))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)oc2cc(OC3CCCCO3)ccc12

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

Scaffold Graph level:
CC1C2CCC(CC3CCCCC3)CC2CC(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: 1.589

---

Chemical structure download