Summary

IMPPAT Phytochemical identifier: IMPHY013406

Phytochemical name: Isoschaftoside 4'-O-glucoside

Synonymous chemical names:
isoschaftoside-4'-o-glucoside

External chemical identifiers:
CID:44257761

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Chemical structure information

SMILES:
OCC1O[C@H](C([C@H]([C@@H]1O)O)O)c1c(O)c([C@@H]2OC[C@@H]([C@@H](C2O)O)O)c(c2c1oc(cc2=O)c1ccc(cc1)O[C@@H]1OC(CO)[C@H]([C@@H](C1O)O)O)O

InChI:
InChI=1S/C32H38O19/c33-6-14-20(38)24(42)27(45)31(50-14)18-23(41)17(30-26(44)19(37)12(36)8-47-30)22(40)16-11(35)5-13(49-29(16)18)9-1-3-10(4-2-9)48-32-28(46)25(43)21(39)15(7-34)51-32/h1-5,12,14-15,19-21,24-28,30-34,36-46H,6-8H2/t12-,14?,15?,19-,20+,21+,24-,25-,26?,27?,28?,30-,31-,32+/m0/s1

InChIKey:
JUJNPKAGUBZERG-NRGCCYQVSA-N

DeepSMILES:
OCCO[C@H]C[C@H][C@@H]6O))O))O))ccO)c[C@@H]OC[C@@H][C@@H]C6O))O))O)))))ccc6occc6=O)))cccccc6))O[C@@H]OCCO))[C@H][C@@H]C6O))O))O))))))))))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccc(OC3CCCCO3)cc2)oc2c(C3CCCCO3)cc(C3CCCCO3)cc12

Scaffold Graph/Node level:
OC1CC(C2CCC(OC3CCCCO3)CC2)OC2C1CC(C1CCCCO1)CC2C1CCCCO1

Scaffold Graph level:
CC1CC(C2CCC(CC3CCCCC3)CC2)CC2C1CC(C1CCCCC1)CC2C1CCCCC1

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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: 1.742

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Chemical structure download