Summary

IMPPAT Phytochemical identifier: IMPHY013408

Phytochemical name: Isoorientin 6''-O-glucoside

Synonymous chemical names:
isoorientin-6''-o-glucoside

External chemical identifiers:
CID:44257935

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Chemical structure information

SMILES:
OCC1O[C@@H](OC2O[C@H](C([C@H]([C@@H]2O)O)O)c2c(O)cc3c(c2O)c(=O)cc(o3)c2ccc(c(c2)O)O)C([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C26H28O16/c27-6-14-17(32)19(34)22(37)25(40-14)42-26-23(38)20(35)21(36)24(41-26)16-11(31)5-13-15(18(16)33)10(30)4-12(39-13)7-1-2-8(28)9(29)3-7/h1-5,14,17,19-29,31-38H,6H2/t14?,17-,19+,20-,21?,22?,23+,24+,25+,26?/m1/s1

InChIKey:
PKNXIIKRAPQZNT-ATVSXTNHSA-N

DeepSMILES:
OCCO[C@@H]OCO[C@H]C[C@H][C@@H]6O))O))O))ccO)cccc6O))c=O)cco6)cccccc6)O))O)))))))))))))))))C[C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccc(C3CCCC(OC4CCCCO4)O3)cc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCC(C3CCCC(OC4CCCCO4)O3)CC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCC(C3CCCC(CC4CCCCC4)C3)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: 1.914

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Chemical structure download