| Common Name |
Mliberrofuran P
| Description |
Mliberrofuran P is found in fruits. Mliberrofuran P is a constituent of Morus alba (white mliberry) [CCD].Mliberrofuran p belongs to the family of Benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring.
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29235 (Mliberrofuran P)
| Synonyms |
Not Available
| Chemical Formlia |
C34H22O9
| Average Molecliar Weight |
574.5331
| Monoisotopic Molecliar Weight |
574.126382302
| IUPAC Name |
1-(2,4-dihydroxyphenyl)-17-(7-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-3(8),4,6,9(21),10,12,14,16,18-nonaene-5,10,15-triol
| Traditional Name |
1-(2,4-dihydroxyphenyl)-17-(7-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.0³,⁸.0⁹,²¹.0¹⁴,¹⁹]henicosa-3(8),4,6,9(21),10,12,14,16,18-nonaene-5,10,15-triol
| CAS Registry Number |
101365-02-0
| SMILES |
CC1=C(O)C2=C3C(=C1)C1=C(O)C=C(C=C1OC3(OC1=C2C=CC(O)=C1)C1=C(O)C=C(O)C=C1)C1=CC2=C(O1)C(O)=CC=C2
| InChI Identifier |
InChI=1S/C34H22O9/c1-15-9-21-29-25(39)10-17(26-11-16-3-2-4-23(37)33(16)41-26)12-28(29)43-34(22-8-6-18(35)13-24(22)38)31(21)30(32(15)40)20-7-5-19(36)14-27(20)42-34/h2-14,35-40H,1H3
| InChI Key |
FWGPZPDSNMFTHJ-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Phenylpropanoids and polyketides
| Sub Class |
2-arylbenzofuran flavonoids
| Direct Parent |
2-arylbenzofuran flavonoids
| Alternative Parents |
4-hydroxyflavonoids
5-hydroxyflavonoids
7-hydroxyflavonoids
Dibenzopyrans
2-benzopyrans
Benzofurans
Resorcinols
1-hydroxy-2-unsubstituted benzenoids
1-hydroxy-4-unsubstituted benzenoids
Ketals
Benzene and substituted derivatives
Heteroaromatic compounds
Furans
Oxacyclic compounds
Polyols
Hydrocarbon derivatives
| Substituents |
2-arylbenzofuran flavonoid
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Dibenzopyran
Benzopyran
2-benzopyran
1-benzopyran
Benzofuran
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Ketal
Phenol
Monocyclic benzene moiety
Benzenoid
Furan
Heteroaromatic compound
Oxacycle
Acetal
Organoheterocyclic compound
Polyol
Organic oxygen compound
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 Solubility0.077 mg/mLALOGPS
logP4.92ALOGPS
logP7.24ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)7.84ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area152.98 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity156.08 m3·mol-1ChemAxon
Polarizability60.15 Å3ChemAxon
Number of Rings8ChemAxon
Bioavailability0ChemAxon
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 |
FDB000001
| KNApSAcK ID |
Not Available
| Chemspider ID |
Not Available
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29235
| Metagene Link |
HMDB29235
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Oleanonic acid
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: 12970091
