Np mrd loader

Record Information
Version1.0
Created at2020-12-09 03:14:25 UTC
Updated at2021-07-15 16:54:07 UTC
NP-MRD IDNP0006205
Secondary Accession NumbersNone
Natural Product Identification
Common NameEmindole PC
Provided ByNPAtlasNPAtlas Logo
Description Emindole PC is found in Emericella and Aspergillus purpureus. It was first documented in 2006 (PMID: 16462061). Based on a literature review very few articles have been published on Emindole PC.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC33H47NO2
Average Mass489.7440 Da
Monoisotopic Mass489.36068 Da
IUPAC Name2-[(3R,4aS,8S,10aR,10bS)-7,7,10b-trimethyl-8-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl}-1H,2H,3H,4aH,5H,7H,8H,9H,10H,10aH,10bH-naphtho[2,1-b]pyran-3-yl]propan-2-ol
Traditional Name2-[(3R,4aS,8S,10aR,10bS)-7,7,10b-trimethyl-8-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl}-1H,2H,3H,4aH,5H,8H,9H,10H,10aH-naphtho[2,1-b]pyran-3-yl]propan-2-ol
CAS Registry NumberNot Available
SMILES
CC(C)(O)[C@H]1CC[C@]2(C)[C@H](CC=C3[C@H]2CC[C@@H](CC2=C(NC4=CC=CC=C24)C(C)(C)C=C)C3(C)C)O1
InChI Identifier
InChI=1S/C33H47NO2/c1-9-30(2,3)29-23(22-12-10-11-13-26(22)34-29)20-21-14-15-25-24(31(21,4)5)16-17-28-33(25,8)19-18-27(36-28)32(6,7)35/h9-13,16,21,25,27-28,34-35H,1,14-15,17-20H2,2-8H3/t21-,25+,27+,28-,33-/m0/s1
InChI KeyJVKLVZYMLNTAKF-ZJSHZNTFSA-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
EmericellaNPAtlas
Emericella purpureaLOTUS 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
logP8.08ALOGPS
logP7.46ChemAxon
logS-7.3ALOGPS
pKa (Strongest Acidic)14.32ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area45.25 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity150.68 m³·mol⁻¹ChemAxon
Polarizability59.39 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA014117
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9830836
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11656098
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Hosoe T, Itabashi T, Kobayashi N, Udagawa S, Kawai K: Three new types of indoloditerpenes, emindole PA-PC, from Emericella purpurea. Revision of the structure of emindole PA. Chem Pharm Bull (Tokyo). 2006 Feb;54(2):185-7. doi: 10.1248/cpb.54.185. [PubMed:16462061 ]