Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007275

Phytochemical name: Delphinidin 3,5-diglucoside

Synonymous chemical names:
delphin

External chemical identifiers:
CID:CID_10100906, ChEBI:CHEBI:55455, ZINC:ZINC000085564119

---

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc(O)cc3c2cc(O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c([o+]3)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C27H30O17/c28-6-16-19(34)21(36)23(38)26(43-16)41-14-4-9(30)3-13-10(14)5-15(25(40-13)8-1-11(31)18(33)12(32)2-8)42-27-24(39)22(37)20(35)17(7-29)44-27/h1-5,16-17,19-24,26-29,34-39H,6-7H2,(H3-,30,31,32,33)/p+1/t16-,17-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1

InChIKey:
XCTGXGVGJYACEI-LCENJUANSA-O

DeepSMILES:
OC[C@H]O[C@@H]OcccO)ccc6ccO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))c[o+]6)cccO)ccc6)O))O)))))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, cO[C@@H](C)OC, cO, c[o+]c

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(-c2[o+]c3cccc(OC4CCCCO4)c3cc2OC2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(C2OC3CCCC(OC4CCCCO4)C3CC2OC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CC2CCCC3CC(C4CCCCC4)C(CC4CCCCC4)CC23)CC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP-Likeness score: 1.597

---

Chemical structure download