| Common Name |
1-Methoxyphaseollidin
| Description |
1-Methoxyphaseollidin is found in plises. 1-Methoxyphaseollidin is isolated from seeds of Psophocarpus tetragonolobus (winged bean) 1-Methoxyphaseollidin belongs to the family of Pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29319 (1-Methoxyphaseollidin)
| Synonyms |
| Value |
Source |
3,9-Dihydroxy-1-methoxy-10-prenylpterocarpanHMDB
| Chemical Formlia |
C21H22O5
| Average Molecliar Weight |
354.3964
| Monoisotopic Molecliar Weight |
354.146723814
| IUPAC Name |
3-methoxy-15-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2,4,6,11(16),12,14-hexaene-5,14-diol
| Traditional Name |
3-methoxy-15-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2,4,6,11(16),12,14-hexaene-5,14-diol
| CAS Registry Number |
65428-13-9
| SMILES |
COC1=C2C3OC4=C(C=CC(O)=C4CC=C(C)C)C3COC2=CC(O)=C1
| InChI Identifier |
InChI=1S/C21H22O5/c1-11(2)4-5-14-16(23)7-6-13-15-10-25-18-9-12(22)8-17(24-3)19(18)21(15)26-20(13)14/h4,6-9,15,21-23H,5,10H2,1-3H3
| InChI Key |
YKTZRMXYANFKQR-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of organic compounds known as furanoisoflavonoids. These are isoflavonoids possessing a furan ring fused to the phenyl group of the isoflavonoid skeleton.
| Kingdom |
Organic compounds
| Super Class |
Phenylpropanoids and polyketides
| Class |
Isoflavonoids
| Sub Class |
Furanoisoflavonoids
| Direct Parent |
Furanoisoflavonoids
| Alternative Parents |
Coumaronochromones
Pterocarpans
Isoflavanols
Methoxyphenols
1-benzopyrans
Benzofurans
Anisoles
Alkyl aryl ethers
Oxacyclic compounds
Hydrocarbon derivatives
| Substituents |
Furanoisoflavonoid skeleton
Coumaronochromone
Pterocarpan
Isoflavanol
Isoflavan
1-benzopyran
Methoxyphenol
Benzopyran
Chromane
Benzofuran
Anisole
Alkyl aryl ether
Benzenoid
Oxacycle
Organoheterocyclic compound
Ether
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound
| Molecliar Framework |
Aromatic heteropolycyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Membrane
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.029 mg/mLALOGPS
logP3.66ALOGPS
logP3.93ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)9.07ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area68.15 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity99.28 m3·mol-1ChemAxon
Polarizability37.77 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Membrane
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000380
| KNApSAcK ID |
C00009654
| Chemspider ID |
24843027
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29319
| Metagene Link |
HMDB29319
| METLIN ID |
Not Available
| PubChem Compound |
44257468
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Beclometasone
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 1890614
