Pachypodol

HCID 5281677

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Basic information

CAS: 33708-72-4
Standard SMILES: COc1cc(O)c2c(=O)c(OC)c(-c3ccc(O)c(OC)c3)oc2c1
InChIKey: KQFUXLQBMQGNRT-UHFFFAOYSA-N
Molecular formula: C18H16O7
Average molar mass: 344.3 g/mol
Monoisotopic mass: 344.08960285

Overview

Pachypodol is a trimethoxyflavone that is quercetin in which the hydroxy groups at position 3, 7 and 3' are replaced by methoxy groups. It has been isolated from Combretum quadrangulare and Euodia elleryana. It has a role as an antiemetic and a plant metabolite. It is a trimethoxyflavone and a dihydroxyflavone. It is functionally related to a quercetin.

Names & identifiers

Preferred name: Pachypodol
IUPAC: 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxychromen-4-one
English name: pachypodol
Molecular formula: C18H16O7
Molecular weight: 344.32

Names & synonyms

Pachypodol33708-72-44',5-Dihydroxy-3,3',7-trimethoxyflavoneQuercetin 3,7,3'-trimethyl ether5,4'-dihydroxy-3,7,3'-trimethoxyflavoneRo 09-0179Ro-09-01798AG6B2DMP5NSC-1688053,7,3'-Quercetol trimethyl ether-5,4'-dihydroxy-Ro-0901795-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxychromen-4-one

Show more names

Ro-9-0179Pachypodol-RMAgastache Flavonol3,3',7-Tri-O-methylquercetin5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxy-4H-1-benzopyran-4-one4H-1-Benzopyran-4-one,5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxy-

4H-1-Benzopyran-4-one, 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxy-CHEBI:70007DTXSID80187388Ro 090179RefChem:169456DTXCID901098795-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxy-4H-chromen-4-oneQuercetin 3,3',7-trimethyl ether

Database identifiers

CAS: 33708-72-4
PubChem CID: 5281677
DTXSID: DTXSID80187388
ChEMBL: CHEMBL165180
ChEBI: CHEBI:70007
UNII: 8AG6B2DMP5
Nikkaji: J23.593H

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 94.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 7
Rotatable bonds: 4
Heavy atoms: 25
Formal charge: 0
Complexity: 532

Experimental & physicochemical properties

LipidsPolyketides [PK] -> Flavonoids [PK12] -> Flavones and Flavonols [PK1211]

Physicochemical properties

Melting point: 171 · 171-172 °C
Boiling point: 598.8 · 598.8±50.0 °C(Predicted)
Density: 1.45 · 1.45±0.1 g/cm3(Predicted)
pka: 6.14 · 6.14±0.40(Predicted)
form: Solid
color: White to yellow
Major Application: food and beverages
InChI: 1S/C18H16O7/c1-22-10-7-12(20)15-14(8-10)25-17(18(24-3)16(15)21)9-4-5-11(19)13(6-9)23-2/h4-8,19-20H,1-3H3
InChIKey: KQFUXLQBMQGNRT-UHFFFAOYSA-N
SMILES: [o]1c2c([c](c(c1c3cc(c(cc3)O)OC)OC)=O)c(cc(c2)OC)O
FDA UNII: 8 AG6B2DMP5 · 8AG6B2DMP5
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
WGK Germany: 3 · WGK 3
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

Safety data

wgk: WGK 3
Storage Class: 11 - Combustible Solids

Chemistry & industry

Applications

Usesfood and beverages

Upstream & downstream products

Upstream raw materials

Downstream products

2-(3,4-Dimethoxy-phenyl)-5,7-dihydroxy-3-methoxy-chromen-4-one

Suppliers68 total

南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]

銘瑞集團有限公司17318633522 · [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18302135232 18302135232 · [email protected]

成都埃法生物科技有限公司028-028-85142057 19983342022 · [email protected]

Additional notes · 1 item

DefinitionChEBI: Pachypodol is a trimethoxyflavone that is quercetin in which the hydroxy groups at position 3, 7 and 3' are replaced by methoxy groups. It has been isolated from Combretum quadrangulare and Euodia elleryana. It has a role as a plant metabolite and an antiemetic. It is a dihydroxyflavone and a trimethoxyflavone. It is functionally related to a quercetin.