| Common Name |
Kuwanon B
| Description |
Kuwanon B is found in fruits. Kuwanon B is a constituent of the root bark of Morus alba (white mliberry).Kuwanon b belongs to the family of Flavonols. These are compounds that has the 3-hydroxyflavone backbone.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29506 (Kuwanon B)
| Synonyms |
| Value |
Source |
5,7-Dihydroxy-2-(5-hydroxy-2,2-dimethyl-2H-1-benzopyran-6-yl)-3-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, 9ciHMDB
| Chemical Formlia |
C25H24O6
| Average Molecliar Weight |
420.4545
| Monoisotopic Molecliar Weight |
420.1572885
| IUPAC Name |
5,7-dihydroxy-2-(5-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-3-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
| Traditional Name |
kuwanon B
| CAS Registry Number |
62949-78-4
| SMILES |
CC(C)=CCC1=C(OC2=CC(O)=CC(O)=C2C1=O)C1=C(O)C2=C(OC(C)(C)C=C2)C=C1
| InChI Identifier |
InChI=1S/C25H24O6/c1-13(2)5-6-17-23(29)21-18(27)11-14(26)12-20(21)30-24(17)16-7-8-19-15(22(16)28)9-10-25(3,4)31-19/h5,7-12,26-28H,6H2,1-4H3
| InChI Key |
GHYDRKXFHRBWGZ-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of organic compounds known as 3-prenylated flavones. These are flavones that features a C5-isoprenoid substituent at the 3-position.
| Kingdom |
Organic compounds
| Super Class |
Phenylpropanoids and polyketides
| Class |
Flavonoids
| Sub Class |
Flavones
| Direct Parent |
3-prenylated flavones
| Alternative Parents |
Pyranoflavonoids
7-hydroxyflavonoids
5-hydroxyflavonoids
2,2-dimethyl-1-benzopyrans
Chromones
Resorcinols
Pyranones and derivatives
Alkyl aryl ethers
Vinylogous acids
Heteroaromatic compounds
Oxacyclic compounds
Hydrocarbon derivatives
| Substituents |
3-prenylated flavone
Pyranoflavonoid
Hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
2,2-dimethyl-1-benzopyran
Chromone
1-benzopyran
Benzopyran
Resorcinol
Pyranone
Alkyl aryl ether
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Oxacycle
Organoheterocyclic compound
Ether
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound
| Molecliar Framework |
Aromatic heteropolycyclic compounds
| External Descriptors |
Flavones and Flavonols (LMPK12110917 )
| 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 Point250 – 254 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.0044 mg/mLALOGPS
logP4.93ALOGPS
logP5.22ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)6.6ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area96.22 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity120.87 m3·mol-1ChemAxon
Polarizability45.45 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, Positivesplash10-00di-1013900000-1e3ff6f555254fc6e7a0View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Positivesplash10-014i-2019300000-e2c26514a400201e0b15View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Positivesplash10-0gdj-5294000000-e96332206e798add116cView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, Negativesplash10-014i-0000900000-bd81d1902893635aa314View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Negativesplash10-014i-0006900000-acc18d01dc5801b0413eView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Negativesplash10-0k9i-1937100000-5e0f7b9a253d7a0f24bdView in MoNA
| 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 |
FDB000641
| KNApSAcK ID |
C00004056
| Chemspider ID |
24843909
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29506
| Metagene Link |
HMDB29506
| METLIN ID |
Not Available
| PubChem Compound |
44258295
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: BI-78D3
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: 9685351
