Summary

IMPPAT Phytochemical identifier: IMPHY000904

Phytochemical name: Saponarin

Synonymous chemical names:
isovitexin-7-o-glucoside, saponarin, saponarin (7-o-beta-d-glucopyranosyl-6-c-beta-d-glucopyranosyl apigenin)

External chemical identifiers:
CID:441381, ChEBI:75439, ZINC:ZINC000004097454, FDASRS:3081Z76OX9, SureChEMBL:SCHEMBL2489122, MolPort-039-339-115

---

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1

InChIKey:
HGUVPEBGCAVWID-KETMJRJWSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcoccc=O)c6cc%10[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))O)))))cccccc6))O)))))))))))[C@@H][C@H][C@@H]6O))O))O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)c(C3CCCCO3)cc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)C(C3CCCCO3)CC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)C(C3CCCCC3)CC12

---

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: Flavones

NP-Likeness score: 1.714

---

Chemical structure download