Np mrd loader

Record Information
Version2.0
Created at2020-10-21 16:13:40 UTC
Updated at2021-07-15 16:45:12 UTC
NP-MRD IDNP0001762
Secondary Accession NumbersNone
Natural Product Identification
Common NameDichlorodiaportin
Provided ByNPAtlasNPAtlas Logo
Description Dichlorodiaportin is found in Penicillium nalgiovense. Dichlorodiaportin was first documented in 1999 (PMID: 10479334). Based on a literature review very few articles have been published on 3-[(2R)-3,3-dichloro-2-hydroxypropyl]-8-hydroxy-6-methoxy-1H-isochromen-1-one.
Structure
Data?1624573700
SynonymsNot Available
Chemical FormulaC13H12Cl2O5
Average Mass319.1300 Da
Monoisotopic Mass318.00618 Da
IUPAC Name3-[(2R)-3,3-dichloro-2-hydroxypropyl]-8-hydroxy-6-methoxy-1H-isochromen-1-one
Traditional Name3-[(2R)-3,3-dichloro-2-hydroxypropyl]-8-hydroxy-6-methoxyisochromen-1-one
CAS Registry NumberNot Available
SMILES
COC1=CC(O)=C2C(=O)OC(C[C@@H](O)C(Cl)Cl)=CC2=C1
InChI Identifier
InChI=1S/C13H12Cl2O5/c1-19-7-2-6-3-8(5-10(17)12(14)15)20-13(18)11(6)9(16)4-7/h2-4,10,12,16-17H,5H2,1H3/t10-/m1/s1
InChI KeyRCUFLECOBNVNRE-SNVBAGLBSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Penicillium nalgiovenseNPAtlas
Chemical Taxonomy
ClassificationNot classified
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
logP2.7ALOGPS
logP2.85ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)9.48ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area75.99 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity76.23 m³·mol⁻¹ChemAxon
Polarizability29.91 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA003721
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4481866
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5324333
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Larsen TO, Breinholt J: Dichlorodiaportin, diaportinol, and diaportinic acid: three novel isocoumarins from penicillium nalgiovense J Nat Prod. 1999 Aug;62(8):1182-4. doi: 10.1021/np990066b. [PubMed:10479334 ]