Summary

IMPPAT Phytochemical identifier: IMPHY011739

Phytochemical name: Isoschaftoside

Synonymous chemical names:
isoschaftoside

External chemical identifiers:
CID:3084995, ChEMBL:CHEMBL2437365, ChEBI:75589, ZINC:ZINC000059730688, FDASRS:H27X8715V3, SureChEMBL:SCHEMBL5082977, MolPort-039-141-255

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Chemical structure information

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

InChI:
InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)16-20(34)15(25-22(36)17(31)11(30)7-38-25)19(33)14-10(29)5-12(39-24(14)16)8-1-3-9(28)4-2-8/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13+,17-,18+,21+,22+,23+,25-,26-/m0/s1

InChIKey:
OVMFOVNOXASTPA-FACHVYPTSA-N

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

Functional groups:
CO, COC, c=O, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2c(C3CCCCO3)cc(C3CCCCO3)cc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2C1CC(C1CCCCO1)CC2C1CCCCO1

Scaffold Graph level:
CC1CC(C2CCCCC2)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: 1.963

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Chemical structure download