Summary

IMPPAT Phytochemical identifier: IMPHY002914

Phytochemical name: 6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-7-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-5-olate

Synonymous chemical names:
2’’-o-glycosylisovitexin, isovitexin-2''-o-glucoside

External chemical identifiers:
CID:25202838

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Chemical structure information

SMILES:
OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(O)cc2c(c1[O-])c(=O)cc(o2)c1ccc(cc1)O

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

InChIKey:
RQTTXGQDIROLTQ-FASGCTRLSA-M

DeepSMILES:
OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))ccO)cccc6[O-]))c=O)cco6)cccccc6))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccc(C3OCCCC3OC3CCCCO3)cc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCC(C3OCCCC3OC3CCCCO3)CC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCC(C3CCCCC3CC3CCCCC3)CC12

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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: Flavones

NP-Likeness score: 1.628

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Chemical structure download