Summary

IMPPAT Phytochemical identifier: IMPHY013411

Phytochemical name: Isoorientin 3',6''-di-O-glucoside

Synonymous chemical names:
isoorientin-3',6''-di-o-glucoside

External chemical identifiers:
CID:44257982

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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[C@@H]2OC(CO)[C@H]([C@@H](C2O)O)O)O)C([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C32H38O21/c33-6-15-19(38)22(41)26(45)30(50-15)49-13-3-8(1-2-9(13)35)12-4-10(36)17-14(48-12)5-11(37)18(21(17)40)29-25(44)24(43)28(47)32(52-29)53-31-27(46)23(42)20(39)16(7-34)51-31/h1-5,15-16,19-20,22-35,37-47H,6-7H2/t15?,16?,19-,20-,22+,23+,24-,25?,26?,27?,28+,29+,30-,31+,32?/m1/s1

InChIKey:
WEDAMVQQOSVTFX-WNYKRWPQSA-N

DeepSMILES:
OCCO[C@@H]OCO[C@H]C[C@H][C@@H]6O))O))O))ccO)cccc6O))c=O)cco6)cccccc6)O[C@@H]OCCO))[C@H][C@@H]C6O))O))O)))))))O)))))))))))))))))C[C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2cccc(OC3CCCCO3)c2)oc2ccc(C3CCCC(OC4CCCCO4)O3)cc12

Scaffold Graph/Node level:
OC1CC(C2CCCC(OC3CCCCO3)C2)OC2CCC(C3CCCC(OC4CCCCO4)O3)CC12

Scaffold Graph level:
CC1CC(C2CCCC(CC3CCCCC3)C2)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: 1.658

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Chemical structure download