Np mrd loader

You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on NP-MRD.
Record Information
Version1.0
Created at2020-12-09 05:59:24 UTC
Updated at2021-07-15 17:00:17 UTC
NP-MRD IDNP0008390
Secondary Accession NumbersNone
Natural Product Identification
Common NameSplenocin H
Provided ByNPAtlasNPAtlas Logo
Description Splenocin H is found in Streptomyces sp. It was first documented in 2009 (PMID: 19323483). Based on a literature review very few articles have been published on N-[(2R,3S,6S,7R,8R)-7-(benzoyloxy)-2,6-dimethyl-8-(2-methylhexyl)-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzene-1-carboximidic acid.
Structure
Thumb
Synonyms
ValueSource
N-[(2R,3S,6S,7R,8R)-7-(Benzoyloxy)-2,6-dimethyl-8-(2-methylhexyl)-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzene-1-carboximidateGenerator
Chemical FormulaC31H38N2O9
Average Mass582.6500 Da
Monoisotopic Mass582.25773 Da
IUPAC Name(2R,3S,6S,7R,8R)-3-(3-formamido-2-hydroxybenzamido)-2,6-dimethyl-8-[(2R)-2-methylhexyl]-4,9-dioxo-1,5-dioxonan-7-yl benzoate
Traditional Name(2R,3S,6S,7R,8R)-3-(3-formamido-2-hydroxybenzamido)-2,6-dimethyl-8-[(2R)-2-methylhexyl]-4,9-dioxo-1,5-dioxonan-7-yl benzoate
CAS Registry NumberNot Available
SMILES
CCCCC(C)C[C@@H]1[C@@H](OC(=O)C2=CC=CC=C2)[C@H](C)OC(=O)[C@@H](NC(=O)C2=C(O)C(NC=O)=CC=C2)[C@@H](C)OC1=O
InChI Identifier
InChI=1S/C31H38N2O9/c1-5-6-11-18(2)16-23-27(42-29(37)21-12-8-7-9-13-21)20(4)41-31(39)25(19(3)40-30(23)38)33-28(36)22-14-10-15-24(26(22)35)32-17-34/h7-10,12-15,17-20,23,25,27,35H,5-6,11,16H2,1-4H3,(H,32,34)(H,33,36)/t18?,19-,20+,23-,25+,27+/m1/s1
InChI KeyBFQCYIGAEVFXRO-RTNNLQPISA-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
Streptomyces sp.NPAtlas
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
logP4.31ALOGPS
logP5.86ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)7.51ChemAxon
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area157.33 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity153.32 m³·mol⁻¹ChemAxon
Polarizability62.33 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA010485
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID24685950
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound42626287
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Strangman WK, Kwon HC, Broide D, Jensen PR, Fenical W: Potent inhibitors of pro-inflammatory cytokine production produced by a marine-derived bacterium. J Med Chem. 2009 Apr 23;52(8):2317-27. doi: 10.1021/jm801110j. [PubMed:19323483 ]