Summary

IMPPAT Phytochemical identifier: IMPHY003138

Phytochemical name: Keracyanin

Synonymous chemical names:
antirhinin, cyanidin-3-rhamnoglucoside, cyanidin-3-rutinoside, keracyanin, sambucin

External chemical identifiers:
CID:29231, ChEMBL:CHEMBL592218, ChEBI:16726, FDASRS:V0N2VMB4FV, SureChEMBL:SCHEMBL161440, MolPort-006-122-704

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Chemical structure information

SMILES:
Oc1cc(O)c2c(c1)[o+]c(c(c2)O[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)c1ccc(c(c1)O)O.[Cl-]

InChI:
InChI=1S/C27H30O15.ClH/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10;/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31);1H/t9-,18+,19-,20+,21+,22-,23+,24+,26+,27+;/m0./s1

InChIKey:
ADZHXBNWNZIHIX-XYGAWYNKSA-N

DeepSMILES:
OcccO)ccc6)[o+]ccc6)O[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)))))))cccccc6)O))O.[Cl-]

Functional groups:
CO, CO[C@@H](C)OC, [Cl-], cO, 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: 1.931

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Chemical structure download