Summary

IMPPAT Phytochemical identifier: IMPHY000610

Phytochemical name: Kaempferide triglycoside

Synonymous chemical names:
kaempferide-triglycoside

External chemical identifiers:
CID:10818979, ZINC:ZINC000255208616

---

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C34H42O20/c1-11-20(38)24(42)27(45)32(49-11)48-10-18-22(40)26(44)31(54-33-28(46)25(43)21(39)17(9-35)51-33)34(52-18)53-30-23(41)19-15(37)7-13(36)8-16(19)50-29(30)12-3-5-14(47-2)6-4-12/h3-8,11,17-18,20-22,24-28,31-40,42-46H,9-10H2,1-2H3/t11-,17+,18+,20-,21+,22+,24+,25-,26-,27+,28+,31+,32+,33-,34-/m0/s1

InChIKey:
DYZZIAIGKSRPMS-JYTSTOSVSA-N

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

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(OC2OC(COC3CCCCO3)CCC2OC2CCCCO2)c(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2OC(C2CCCCC2)C1OC1OC(COC2CCCCO2)CCC1OC1CCCCO1

Scaffold Graph level:
CC1C2CCCCC2CC(C2CCCCC2)C1CC1CC(CCC2CCCCC2)CCC1CC1CCCCC1

---

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: 1.821

---

Chemical structure download