Summary

IMPPAT Phytochemical identifier: IMPHY013373

Phytochemical name: Alhagitin

Synonymous chemical names:
alhagitin

External chemical identifiers:
CID:42608057

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Chemical structure information

SMILES:
OCC1O[C@@H](Oc2ccc(cc2)C2CC(=O)c3c(O2)cc(cc3OC)O)C([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C22H24O10/c1-29-15-6-11(24)7-16-18(15)13(25)8-14(31-16)10-2-4-12(5-3-10)30-22-21(28)20(27)19(26)17(9-23)32-22/h2-7,14,17,19-24,26-28H,8-9H2,1H3/t14?,17?,19-,20+,21?,22-/m1/s1

InChIKey:
ZXWFRMFIGVXAJG-HJQYFGQPSA-N

DeepSMILES:
OCCO[C@@H]Occcccc6))CCC=O)ccO6)cccc6OC))))O)))))))))))))C[C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccc(OC3CCCCO3)cc2)Oc2ccccc21

Scaffold Graph/Node level:
OC1CC(C2CCC(OC3CCCCO3)CC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCC(CC3CCCCC3)CC2)CC2CCCCC12

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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: Flavanones

NP-Likeness score: 2.061

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Chemical structure download