Summary

IMPPAT Phytochemical identifier: IMPHY009724

Phytochemical name: Spinatoside

Synonymous chemical names:
spinatoside

External chemical identifiers:
CID:21722022, ChEBI:169144, ZINC:ZINC000095619662, MolPort-042-675-311

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Chemical structure information

SMILES:
COc1c(O)cc2c(c1O)c(=O)c(c(o2)c1ccc(c(c1)O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)OC

InChI:
InChI=1S/C23H22O14/c1-33-19-9(25)6-11-12(13(19)26)14(27)20(34-2)18(35-11)7-3-4-10(8(24)5-7)36-23-17(30)15(28)16(29)21(37-23)22(31)32/h3-6,15-17,21,23-26,28-30H,1-2H3,(H,31,32)/t15-,16-,17+,21-,23+/m0/s1

InChIKey:
YIDAQAJEKNRLJS-QJAHINBCSA-N

DeepSMILES:
COccO)cccc6O))c=O)cco6)cccccc6)O))O[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O)))))))))))OC

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccc(OC3CCCCO3)cc2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCC(OC3CCCCO3)CC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCC(CC3CCCCC3)CC2)CC2CCCCC12

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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: Flavonols

NP-Likeness score: 1.822

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Chemical structure download