Summary

IMPPAT Phytochemical identifier: IMPHY012722

Phytochemical name: Vitamin P

Synonymous chemical names:
osyritin

External chemical identifiers:
CID:5293655, ChEMBL:CHEMBL32579, ChEBI:91643, SureChEMBL:SCHEMBL23244, MolPort-000-778-336

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Chemical structure information

SMILES:
Oc1cc(O)c2c(c1)oc(c(c2=O)OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O)c1ccc(c(c1)O)O

InChI:
InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3

InChIKey:
IKGXIBQEEMLURG-UHFFFAOYSA-N

DeepSMILES:
OcccO)ccc6)occc6=O))OCOCCOCOCC)CCC6O))O))O)))))))CCC6O))O))O)))))))cccccc6)O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCC(COC2CCCCO2)O1

Scaffold Graph level:
CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCC(CCC2CCCCC2)C1

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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: Flavonols

NP-Likeness score: 2.015

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Chemical structure download