Np mrd loader

Record Information
Version2.0
Created at2021-06-19 17:23:19 UTC
Updated at2021-06-29 23:49:59 UTC
NP-MRD IDNP0025202
Secondary Accession NumbersNone
Natural Product Identification
Common Namespongolactam A
Provided ByJEOL DatabaseJEOL Logo
Description spongolactam A is found in Spongia sp. spongolactam A was first documented in 2007 (Mori, D., et al.). Based on a literature review very few articles have been published on (1R,2R,6S,7R,10R)-13-[2-(1H-imidazol-5-yl)ethyl]-2,6,10-trimethyl-12-oxo-13-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-11(15)-ene-6-carboxylic acid.
Structure
Thumb
Synonyms
ValueSource
(1R,2R,6S,7R,10R)-13-[2-(1H-Imidazol-5-yl)ethyl]-2,6,10-trimethyl-12-oxo-13-azatetracyclo[8.7.0.0,.0,]heptadec-11(15)-ene-6-carboxylateGenerator
Chemical FormulaC25H35N3O3
Average Mass425.5730 Da
Monoisotopic Mass425.26784 Da
IUPAC Name(1R,2R,6S,7R,10R)-13-[2-(1H-imidazol-5-yl)ethyl]-2,6,10-trimethyl-12-oxo-13-azatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-11(15)-ene-6-carboxylic acid
Traditional Name(1R,2R,6S,7R,10R)-13-[2-(3H-imidazol-4-yl)ethyl]-2,6,10-trimethyl-12-oxo-13-azatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-11(15)-ene-6-carboxylic acid
CAS Registry NumberNot Available
SMILES
[H]OC(=O)[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]1(C3=C(C([H])([H])N(C3=O)C([H])([H])C([H])([H])C3=C([H])N=C([H])N3[H])C([H])([H])C([H])([H])[C@]21[H])C([H])([H])[H]
InChI Identifier
InChI=1S/C25H35N3O3/c1-23-9-4-10-25(3,22(30)31)19(23)7-11-24(2)18(23)6-5-16-14-28(21(29)20(16)24)12-8-17-13-26-15-27-17/h13,15,18-19H,4-12,14H2,1-3H3,(H,26,27)(H,30,31)/t18-,19-,23-,24-,25+/m1/s1
InChI KeyPMVWGQVWJXGXMI-IKUZIKMWSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Spongia sp.JEOL database
    • Mori, D., et al, J. Org. Chem. 72, 7190 (2007)
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 4-carboxy steroids. These are steroid compounds that carry a carboxyl group at the C4-atom of the steroid backbone.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroid acids
Direct Parent4-carboxy steroids
Alternative Parents
Substituents
  • 4-carboxy steroid
  • 16-azasteroid
  • Azasteroid
  • Isoindolone
  • Isoindole or derivatives
  • Azole
  • Heteroaromatic compound
  • Imidazole
  • Tertiary carboxylic acid amide
  • Pyrroline
  • Carboxamide group
  • Lactam
  • Carboxylic acid derivative
  • Carboxylic acid
  • Azacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP3.41ALOGPS
logP1.96ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)4.5ChemAxon
pKa (Strongest Basic)6.75ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area86.29 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity119.13 m³·mol⁻¹ChemAxon
Polarizability47.64 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID29213730
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound23584413
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Mori, D., et al. (2007). Mori, D., et al, J. Org. Chem. 72, 7190 (2007). J. Org. Chem..