Summary

IMPPAT Phytochemical identifier: IMPHY003429

Phytochemical name: Puddumin B

Synonymous chemical names:
puddumin b, puddumin b(naringenin-4'-methylether-7-o-β-d-galactoside)

External chemical identifiers:
CID:42607953

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc3OC(CC(=O)c3c(c2)O)c2ccc(cc2)OC)[C@@H]([C@H]([C@H]1O)O)O

InChI:
InChI=1S/C22H24O10/c1-29-11-4-2-10(3-5-11)15-8-14(25)18-13(24)6-12(7-16(18)31-15)30-22-21(28)20(27)19(26)17(9-23)32-22/h2-7,15,17,19-24,26-28H,8-9H2,1H3/t15?,17-,19+,20+,21-,22-/m1/s1

InChIKey:
KEEWIHDTSNESJZ-YPSRJAKZSA-N

DeepSMILES:
OC[C@H]O[C@@H]OcccOCCC=O)c6cc%10)O)))))cccccc6))OC))))))))))))[C@@H][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(c2ccccc2)Oc2cc(OC3CCCCO3)ccc21

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12

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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: 1.961

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Chemical structure download