Basic information
- CAS
22860-72-6- Standard SMILES
COc1cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O- InChIKey
WLDSVYQTJXGHOT-GSVZXUNASA-N- Molecular formula
- C22H22O12
- Average molar mass
- 478.4 g/mol
- Monoisotopic mass
- 478.11112613
Overview
Pedaliin is a glycoside and a member of flavonoids.
Names & identifiers
- Preferred name
- 2-(3,4-Dihydroxyphenyl)-6-(beta-D-glucopyranosyloxy)-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one
- IUPAC
- 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
- English name
- Pedaliin
- Molecular formula
- C22H22O12
- Molecular weight
- 478.41
Names & synonyms
22860-72-6DTXSID901120686RefChem:1061006DTXCID5015522392-(3,4-Dihydroxyphenyl)-6-(beta-D-glucopyranosyloxy)-5-hydroxy-7-methoxy-4H-1-benzopyran-4-onePedaliinPEDALITIN 6-O-GLUCOSIDE2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one4H-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-6-beta-D-glucopyranosyl-5 -hydroxy-7-methoxy-6-Hydroxyluteolin 7-methyl ether 6-glucosidepedalitin-6-O-glucosideorb1681186
Show more names
PedalinGlucosyl-6-pedalitin2-(3,4-Dihydroxyphenyl)-6-(β-D-glucopyranosyloxy)-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-6-(β-D-glucopyranosyloxy)-5-hydroxy-7-methoxy-
orb3054543SCHEMBL9063808CHEMBL1272196CHEBI:191737HY-N9588LMPK12111197MFCD00210559TN5546
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 196 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 5
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 760
Experimental & physicochemical properties
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Flavones and Flavonols [PK1211]
Physicochemical properties
- Melting point
- 254 °C · 254 °C (decomp)
- Boiling point
- 844.7 · 844.7±65.0 °C(Predicted)
- Density
- 1.674 · 1.674±0.06 g/cm3(Predicted)
- pka
- 5.38 · 5.38±0.40(Predicted)
- form
- Solid
- color
- White to off-white
Chemistry & industry
Applications
OccurrencePedaliin is a natural product found in Pterogyne nitens, Dracocephalum tanguticum, and Sesamum indicum with data available.
UsesPedaliin is a bioactive component obtained from the ethanol extract of Sesame (Sesamum indicum L.) leaves (SLs). Pedaliin shows in vitro antioxidant and anti-colon cancer efficacy with radical scavenging activity and ferric reducing antioxidant power (FRAP)[1][2].
Suppliers23 total
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
成都乐美天医药科技有限公司17308096051 17308096051 · [email protected]
上海纯优生物科技有限公司15921393123 18302135232 · [email protected]
成都埃法生物科技有限公司028-028-85142057 19983342022 · [email protected]
云南西力生物技术股份有限公司0871-65217109 · [email protected]
成都普睿法药物研发有限公司82633860 18982077548 · [email protected]
上海弘顺生物科技有限公司15901914505 · [email protected]
成都普思生物科技股份有限公司028-85370565-229 18080489829 · [email protected]
佛山宝诺生物科技有限公司0757-85921206 18520245316 · [email protected]
台州川旭医药科技有限公司[email protected] 15165038510 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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