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Record Information
Version1.0
Created at2021-01-05 23:09:36 UTC
Updated at2021-07-15 17:15:40 UTC
NP-MRD IDNP0013862
Secondary Accession NumbersNone
Natural Product Identification
Common NamePenicilleremophilane A
Provided ByNPAtlasNPAtlas Logo
Description Penicilleremophilane A is found in Penicillium and Penicillium copticola. It was first documented in 2015 (PMID: 25734623). Based on a literature review very few articles have been published on Pencilleremorphilane A.
Structure
Thumb
Synonyms
ValueSource
(1AR,6R,7R,7ar,7BR)-7,7a-dimethyl-2-oxo-1a-(prop-1-en-2-yl)-1ah,2H,4H,5H,6H,7H,7ah,7BH-naphtho[1,2-b]oxiren-6-yl 2-(3-chloro-4-hydroxyphenyl)acetic acidGenerator
Chemical FormulaC23H25ClO5
Average Mass416.9000 Da
Monoisotopic Mass416.13905 Da
IUPAC Name(1aR,6R,7R,7aR,7bR)-7,7a-dimethyl-2-oxo-1a-(prop-1-en-2-yl)-1aH,2H,4H,5H,6H,7H,7aH,7bH-naphtho[1,2-b]oxiren-6-yl 2-(3-chloro-4-hydroxyphenyl)acetate
Traditional Name(1aR,6R,7R,7aR,7bR)-7,7a-dimethyl-2-oxo-1a-(prop-1-en-2-yl)-4H,5H,6H,7H,7bH-naphtho[1,2-b]oxiren-6-yl (3-chloro-4-hydroxyphenyl)acetate
CAS Registry NumberNot Available
SMILES
C[C@H]1[C@@H](CCC2=CC(=O)[C@@]3(O[C@@H]3[C@]12C)C(C)=C)OC(=O)CC1=CC(Cl)=C(O)C=C1
InChI Identifier
InChI=1S/C23H25ClO5/c1-12(2)23-19(26)11-15-6-8-18(13(3)22(15,4)21(23)29-23)28-20(27)10-14-5-7-17(25)16(24)9-14/h5,7,9,11,13,18,21,25H,1,6,8,10H2,2-4H3/t13-,18+,21+,22+,23-/m0/s1
InChI KeyBZEFQUTWHGLKRU-GAGXKEPLSA-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
PenicilliumNPAtlas
Penicillium copticolaLOTUS Database
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
logP4.64ALOGPS
logP4.72ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)7.93ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area76.13 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity109.45 m³·mol⁻¹ChemAxon
Polarizability42.53 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA019908
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID58859369
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound122178777
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Daengrot C, Rukachaisirikul V, Tansakul C, Thongpanchang T, Phongpaichit S, Bowornwiriyapan K, Sakayaroj J: Eremophilane Sesquiterpenes and Diphenyl Thioethers from the Soil Fungus Penicillium copticola PSU-RSPG138. J Nat Prod. 2015 Apr 24;78(4):615-22. doi: 10.1021/np5005328. Epub 2015 Mar 3. [PubMed:25734623 ]