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Record Information
Version2.0
Created at2021-01-06 08:13:16 UTC
Updated at2021-07-15 17:40:49 UTC
NP-MRD IDNP0023098
Secondary Accession NumbersNone
Natural Product Identification
Common NameIsochromophilone VII
Provided ByNPAtlasNPAtlas Logo
Description Isochromophilone VII is found in Arcopilus aureus and Penicillium. Isochromophilone VII was first documented in 1996 (PMID: 8626234). Based on a literature review very few articles have been published on 5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dien-1-yl]-8a-hydroxy-7-methyl-6,8-dioxo-6,7,8,8a-tetrahydro-1H-isochromen-7-yl acetate.
Structure
Data?1624507247
Synonyms
ValueSource
5-Chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dien-1-yl]-8a-hydroxy-7-methyl-6,8-dioxo-6,7,8,8a-tetrahydro-1H-isochromen-7-yl acetic acidGenerator
5-Chloro-3-(3',5'-dimethyl-1',3'-heptadienyl)-1,7,8a-trihydro-7,8a-dihydroxy-7-methyl-6H-2-benzopyran-6,8(7H)-dione 7-acetateMeSH
Chemical FormulaC21H25ClO6
Average Mass408.8800 Da
Monoisotopic Mass408.13397 Da
IUPAC Name(7S,8aS)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dien-1-yl]-8a-hydroxy-7-methyl-6,8-dioxo-6,7,8,8a-tetrahydro-1H-isochromen-7-yl acetate
Traditional Name(7S,8aS)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dien-1-yl]-8a-hydroxy-7-methyl-6,8-dioxo-1H-isochromen-7-yl acetate
CAS Registry NumberNot Available
SMILES
CCC(C)\C=C(/C)\C=C\C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2(O)CO1
InChI Identifier
InChI=1S/C21H25ClO6/c1-6-12(2)9-13(3)7-8-15-10-16-17(22)18(24)20(5,28-14(4)23)19(25)21(16,26)11-27-15/h7-10,12,26H,6,11H2,1-5H3/b8-7+,13-9+
InChI KeyAJQIMDBOBJADCM-NJHPPEEMSA-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
Arcopilus aureusLOTUS Database
PenicilliumNPAtlas
Species Where Detected
Species NameSourceReference
Penicillium sp. FO-4164KNApSAcK 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
logP3.29ALOGPS
logP3.24ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)11.46ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area89.9 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity109.28 m³·mol⁻¹ChemAxon
Polarizability43.45 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA018452
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4947550
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6443571
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Yang DJ, Tomoda H, Tabata N, Masuma R, Omura S: New isochromophilones VII and VIII produced by Penicillium sp. FO-4164. J Antibiot (Tokyo). 1996 Mar;49(3):223-9. doi: 10.7164/antibiotics.49.223. [PubMed:8626234 ]