Np mrd loader

Record Information
Version2.0
Created at2024-09-12 10:47:53 UTC
Updated at2024-09-12 10:47:53 UTC
NP-MRD IDNP0341773
Secondary Accession NumbersNone
Natural Product Identification
Common NameVitisidin A
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC20H15O9
Average Mass399.3300 Da
Monoisotopic Mass399.07106 Da
IUPAC Name[7-carboxy-4-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium
Traditional Name[7-carboxy-4-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(12),3,5(13),6,9-pentaen-11-ylidene]oxidanium
CAS Registry NumberNot Available
SMILES
COC1=CC(=CC(OC)=C1O)C1=C(O)C2=C3C(OC(=C2)C(O)=O)=CC(=[OH+])C=C3O1
InChI Identifier
InChI=1S/C20H14O9/c1-26-13-3-8(4-14(27-2)18(13)23)19-17(22)10-7-15(20(24)25)28-11-5-9(21)6-12(29-19)16(10)11/h3-7,22-23H,1-2H3,(H,24,25)/p+1
InChI KeyITDCODPXVTURIF-UHFFFAOYSA-O
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 3'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3' atom of the flavonoid backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassO-methylated flavonoids
Direct Parent3'-O-methylated flavonoids
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkNot Available
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.52ChemAxon
pKa (Strongest Acidic)2.8ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area148.82 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity116.99 m³·mol⁻¹ChemAxon
Polarizability38.94 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB021738
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131753170
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available