| Common Name |
Neodiospyrin
| Description |
Neodiospyrin is found in fruits. Neodiospyrin is isolated from roots of Diospyros kaki (Japanese persimmon) Neodiospyrin belongs to the family of Naphthoquinones. These are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring fused to a bezene-1,4-dione (quinone).
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29538 (Neodiospyrin)
| Synonyms |
| Value |
Source |
4,8'-Dihydroxy-2,6'-dimethyl[1,2'-binaphthalene]-1',4',5,8-tetrone, 9ciHMDB
| Chemical Formlia |
C22H14O6
| Average Molecliar Weight |
374.343
| Monoisotopic Molecliar Weight |
374.07903818
| IUPAC Name |
8-hydroxy-2-(4-hydroxy-2-methyl-5,8-dioxo-5,8-dihydronaphthalen-1-yl)-6-methyl-1,4-dihydronaphthalene-1,4-dione
| Traditional Name |
8-hydroxy-2-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-6-methylnaphthalene-1,4-dione
| CAS Registry Number |
33916-25-5
| SMILES |
CC1=CC2=C(C(O)=C1)C(=O)C(=CC2=O)C1=C(C)C=C(O)C2=C1C(=O)C=CC2=O
| InChI Identifier |
InChI=1S/C22H14O6/c1-9-5-11-15(25)8-12(22(28)19(11)16(26)6-9)18-10(2)7-17(27)20-13(23)3-4-14(24)21(18)20/h3-8,26-27H,1-2H3
| InChI Key |
LZAXNDGRDVWTFX-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of organic compounds known as naphthoquinones. These are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).
| Kingdom |
Organic compounds
| Super Class |
Benzenoids
| Class |
Naphthalenes
| Sub Class |
Naphthoquinones
| Direct Parent |
Naphthoquinones
| Alternative Parents |
Quinones
Aryl ketones
Vinylogous acids
Hydrocarbon derivatives
| Substituents |
Naphthoquinone
Aryl ketone
Quinone
Vinylogous acid
Ketone
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homopolycyclic compound
| Molecliar Framework |
Aromatic homopolycyclic 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 Point218 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.012 mg/mLALOGPS
logP3.59ALOGPS
logP4.4ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)8.67ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area108.74 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity104.8 m3·mol-1ChemAxon
Polarizability37.57 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 |
FDB000681
| KNApSAcK ID |
Not Available
| Chemspider ID |
17232394
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29538
| Metagene Link |
HMDB29538
| METLIN ID |
Not Available
| PubChem Compound |
16072922
| PDB ID |
Not Available
| ChEBI ID |
506254
Product: Oxyresveratrol
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: 26936506
