Pachypodol

HCID 5281677CAS 33708-72-4

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Grundinformationen

Standard-SMILES: COc1cc(O)c2c(=O)c(OC)c(-c3ccc(O)c(OC)c3)oc2c1
InChIKey: KQFUXLQBMQGNRT-UHFFFAOYSA-N
Summenformel: C18H16O7
Durchschnittliche Molmasse: 344,3 g/mol
Monoisotopische Masse: 344,08960285

Überblick

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.

Namen und Bezeichner

Bevorzugter Name: Pachypodol
IUPAC: 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxychromen-4-one
Englischer Name: pachypodol
Summenformel: C18H16O7
Molmasse: 344.32

Namen und Synonyme

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

Weitere Namen anzeigen

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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,1
Polarare Oberfläche (TPSA): 94,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 7
Frei drehbare Bindungen: 4
Schwere Atome: 25
Formalladung: 0
Komplexität: 532

Experimentelle und physikochemische Eigenschaften

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

Physikochemische Eigenschaften

Schmelzpunkt: 171 · 171-172 °C
Siedepunkt: 598.8 · 598.8±50.0 °C(Predicted)
Dichte: 1.45 · 1.45±0.1 g/cm3(Predicted)
pka: 6.14 · 6.14±0.40(Predicted)
Aggregatzustand: Solid
Farbe: 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