Summary

IMPPAT Phytochemical identifier: IMPHY008074

Phytochemical name: Flavosorbin

Synonymous chemical names:
flavosorbin

External chemical identifiers:
CID:15596596

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2[C@H](C)O[C@H]([C@@H]([C@@H]2O)O)Oc2c(OC)cc3c(c2O)c(=O)cc(o3)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C28H32O15/c1-10-25(42-28-23(36)21(34)19(32)17(9-29)41-28)22(35)24(37)27(39-10)43-26-16(38-2)8-15-18(20(26)33)13(31)7-14(40-15)11-3-5-12(30)6-4-11/h3-8,10,17,19,21-25,27-30,32-37H,9H2,1-2H3/t10-,17+,19+,21-,22-,23+,24+,25-,27-,28-/m0/s1

InChIKey:
PAMXEQTZFGNGCU-FYNCRGIISA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccc(OC3CCC(OC4CCCCO4)CO3)cc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCC(OC3CCC(OC4CCCCO4)CO3)CC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCC(CC3CCC(CC4CCCCC4)CC3)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: 1.895

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Chemical structure download