Summary

IMPPAT Phytochemical identifier: IMPHY004707

Phytochemical name: Prunetinoside

Synonymous chemical names:
prunetinoside

External chemical identifiers:
CID:44257332

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Chemical structure information

SMILES:
OCC1O[C@@H](Oc2cc(OC)cc3c2c(=O)c(co3)c2ccc(cc2)O)C([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C22H22O10/c1-29-12-6-14-17(18(25)13(9-30-14)10-2-4-11(24)5-3-10)15(7-12)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/t16?,19-,20+,21?,22-/m1/s1

InChIKey:
AJAGLPDYKVWJQE-AKJGCJRBSA-N

DeepSMILES:
OCCO[C@@H]OcccOC))ccc6c=O)cco6))cccccc6))O))))))))))))))C[C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2cccc(OC3CCCCO3)c12

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CCCC(OC3CCCCO3)C21

Scaffold Graph level:
CC1C(C2CCCCC2)CCC2CCCC(CC3CCCCC3)C21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflavonoid o-glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 1.782

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Chemical structure download