Summary

IMPPAT Phytochemical identifier: IMPHY014108

Phytochemical name: Prunetrin

Synonymous chemical names:
prunitroside, trifoside

External chemical identifiers:
CID:5918474, SureChEMBL:SCHEMBL13169502, MolPort-000-626-542

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Chemical structure information

SMILES:
OCC1OC(Oc2ccc(cc2)c2coc3c(c2=O)c(O)cc(c3)OC)C(C(C1O)O)O

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

InChIKey:
OFUWGCQDMVDLIR-UHFFFAOYSA-N

DeepSMILES:
OCCOCOcccccc6))ccoccc6=O))cO)ccc6)OC)))))))))))))))CCC6O))O))O

Functional groups:
CO, c=O, cO, cOC, cOC(C)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccc(OC3CCCCO3)cc2)coc2ccccc12

Scaffold Graph/Node level:
OC1C(C2CCC(OC3CCCCO3)CC2)COC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCC(CC2CCCCC2)CC1

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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: 1.684

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Chemical structure download