Summary

IMPPAT Phytochemical identifier: IMPHY000466

Phytochemical name: 7,3' -O-dimethylcyanidin 3-o-robinobioside

Synonymous chemical names:
7,3' -o-dimethylcyanidin 3-o-robinobioside

Chemical structure information

SMILES:
COc1cc(ccc1O)c1[o+]c2cc(OC)cc(c2cc1O[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/C29H34O15/c1-11-21(32)23(34)25(36)28(41-11)40-10-20-22(33)24(35)26(37)29(44-20)43-19-9-14-16(31)7-13(38-2)8-17(14)42-27(19)12-4-5-15(30)18(6-12)39-3/h4-9,11,20-26,28-29,32-37H,10H2,1-3H3,(H-,30,31)/p+1/t11-,20+,21-,22-,23+,24-,25+,26+,28+,29+/m0/s1

InChIKey:
OBEOZGMFECCNTA-WBUBJGKESA-O

DeepSMILES:
COcccccc6O))))c[o+]cccOC))ccc6cc%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, cO, cOC, cO[C@@H](C)OC, c[o+]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(-c2[o+]c3ccccc3cc2OC2CCCC(COC3CCCCO3)O2)cc1

Scaffold Graph/Node level:
C1CCC(C2OC3CCCCC3CC2OC2CCCC(COC3CCCCO3)O2)CC1

Scaffold Graph level:
C1CCC(CCC2CCCC(CC3CC4CCCCC4CC3C3CCCCC3)C2)CC1

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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: Anthocyanidins

NP-Likeness score: 1.727

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Chemical structure download