Summary

IMPPAT Phytochemical identifier: IMPHY007160

Phytochemical name: Cyanidin 3-O-beta-D-sambubioside

Synonymous chemical names:
cyanidin-3-sambubioside

External chemical identifiers:
CID:6602304, ChEBI:74811, FDASRS:7RKF71MYMB, SureChEMBL:SCHEMBL4266827

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C26H28O15/c27-7-18-20(34)21(35)24(41-25-22(36)19(33)15(32)8-37-25)26(40-18)39-17-6-11-13(30)4-10(28)5-16(11)38-23(17)9-1-2-12(29)14(31)3-9/h1-6,15,18-22,24-27,32-36H,7-8H2,(H3-,28,29,30,31)/p+1/t15-,18-,19+,20-,21+,22-,24-,25+,26-/m1/s1

InChIKey:
ZPPQIOUITZSYAO-AOBOYTTNSA-O

DeepSMILES:
OC[C@H]O[C@@H]OccccO)cccc6[o+]c%10cccccc6)O))O)))))))))O))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(-c2[o+]c3ccccc3cc2OC2OCCCC2OC2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(C2OC3CCCCC3CC2OC2OCCCC2OC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CC2CCCCC2CC2CC3CCCCC3CC2C2CCCCC2)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: 2.169

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Chemical structure download