| Common Name |
Isosakuranin
| Description |
Puddumin B is found in fruits. Puddumin B is isolated from Prunus cerasoides (wild Himalayan cherry).
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29481 (Isosakuranin)
| Synonyms |
| Value |
Source |
(2S)-PoncireninHMDB
PoncireninHMDB
| Chemical Formlia |
C22H24O10
| Average Molecliar Weight |
448.42
| Monoisotopic Molecliar Weight |
448.136946988
| IUPAC Name |
5-hydroxy-2-(4-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one
| Traditional Name |
5-hydroxy-2-(4-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one
| CAS Registry Number |
491-69-0
| SMILES |
COC1=CC=C(C=C1)C1CC(=O)C2=C(O1)C=C(OC1OC(CO)C(O)C(O)C1O)C=C2O
| InChI Identifier |
InChI=1S/C22H24O10/c1-29-11-4-2-10(3-5-11)15-8-14(25)18-13(24)6-12(7-16(18)31-15)30-22-21(28)20(27)19(26)17(9-23)32-22/h2-7,15,17,19-24,26-28H,8-9H2,1H3
| InChI Key |
KEEWIHDTSNESJZ-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Phenylpropanoids and polyketides
| Sub Class |
Flavonoids
| Direct Parent |
Flavonoid-7-O-glycosides
| Alternative Parents |
4-O-methylated flavonoids
5-hydroxyflavonoids
Flavanones
Phenolic glycosides
Hexoses
O-glycosyl compounds
Chromones
Phenoxy compounds
Anisoles
Aryl alkyl ketones
Methoxybenzenes
1-hydroxy-2-unsubstituted benzenoids
1-hydroxy-4-unsubstituted benzenoids
Alkyl aryl ethers
Oxanes
Vinylogous acids
Secondary alcohols
Oxacyclic compounds
Acetals
Polyols
Organic oxides
Primary alcohols
Hydrocarbon derivatives
| Substituents |
Flavonoid-7-o-glycoside
4p-methoxyflavonoid-skeleton
Hydroxyflavonoid
5-hydroxyflavonoid
Flavanone
Flavan
Phenolic glycoside
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Chromone
Chromane
Benzopyran
1-benzopyran
Phenoxy compound
Phenol ether
Anisole
Aryl ketone
Aryl alkyl ketone
Methoxybenzene
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Oxane
Monosaccharide
Vinylogous acid
Secondary alcohol
Ketone
Polyol
Ether
Organoheterocyclic compound
Oxacycle
Acetal
Primary alcohol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound
| Molecliar Framework |
Aromatic heteropolycyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Food
| Biofunction |
Nutrient
| Application |
Nutrient
| Cellliar locations |
Cytoplasm
Extracellliar
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point214 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility1.02 mg/mLALOGPS
logP0.47ALOGPS
logP0.71ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)9.84ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area155.14 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity107.92 m3·mol-1ChemAxon
Polarizability44.84 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| LC-MS/MS |
LC-MS/MS Spectrum – , negativesplash10-000i-0090000000-882bca1db2a722caca30View in MoNA
| LC-MS/MS |
LC-MS/MS Spectrum – , negativesplash10-000i-0090000000-76254d826a5c69c4f88aView in MoNA
| LC-MS/MS |
LC-MS/MS Spectrum – , negativesplash10-0a4r-0900000000-be8adaf5843bd1f00dcaView in MoNA
| LC-MS/MS |
LC-MS/MS Spectrum – , negativesplash10-0a4r-0920000000-02eef09c1de0afd9f9ecView in MoNA
| LC-MS/MS |
LC-MS/MS Spectrum – , negativesplash10-000i-0090000000-52054424b425b99a9610View in MoNA
| LC-MS/MS |
LC-MS/MS Spectrum – , negativesplash10-01p9-0980000000-e00546511431edc95095View in MoNA
| LC-MS/MS |
LC-MS/MS Spectrum – , negativesplash10-000i-0090000000-2c9e839b3b7f47738bdaView in MoNA
| LC-MS/MS |
LC-MS/MS Spectrum – , negativesplash10-000b-0040900000-cc9de675090dcd348a41View in MoNA
| LC-MS/MS |
LC-MS/MS Spectrum – , negativesplash10-000i-0090000000-311424fa1b8ca80ae7e1View in MoNA
| LC-MS/MS |
LC-MS/MS Spectrum – , negativesplash10-000i-0190000000-ca470e4b5f51f9c4127dView in MoNA
| LC-MS/MS |
LC-MS/MS Spectrum – , negativesplash10-000i-0091000000-ae2bad292d4bc110e7a7View in MoNA
| LC-MS/MS |
LC-MS/MS Spectrum – , negativesplash10-000i-0090000000-80fc32fd9a619399b74eView in MoNA
| LC-MS/MS |
LC-MS/MS Spectrum – , negativesplash10-01p9-0970000000-4861eeb856c8508af745View in MoNA
| LC-MS/MS |
LC-MS/MS Spectrum – , negativesplash10-000i-0091200000-fd6e52372d8964dc31ccView in MoNA
| LC-MS/MS |
LC-MS/MS Spectrum – , negativesplash10-000i-0090000000-3fc275ce6b88238ee82bView in MoNA
| LC-MS/MS |
LC-MS/MS Spectrum – , negativesplash10-0a4r-0910000000-7e1fe560bb1a9240e659View in MoNA
| LC-MS/MS |
LC-MS/MS Spectrum – , negativesplash10-000j-0091500000-b35cebbee10f552e07aeView in MoNA
| LC-MS/MS |
LC-MS/MS Spectrum – , negativesplash10-000i-0690000000-5b0bc70d0a846363036fView in MoNA
| LC-MS/MS |
LC-MS/MS Spectrum – , negativesplash10-000i-0190000000-0ed7842e73fc2307685aView in MoNA
| 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 |
Cytoplasm
Extracellliar
| 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 |
FDB020647
| KNApSAcK ID |
C00008435
| Chemspider ID |
26504143
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29481
| Metagene Link |
HMDB29481
| METLIN ID |
Not Available
| PubChem Compound |
12304405
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Alprenolol
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: 25404050
