Np mrd loader

Record Information
Version2.0
Created at2021-01-06 04:56:49 UTC
Updated at2021-07-15 17:30:56 UTC
NP-MRD IDNP0019428
Secondary Accession NumbersNone
Natural Product Identification
Common NameCamporidine A
Provided ByNPAtlasNPAtlas Logo
Description Camporidine A is found in Streptomyces. Camporidine A was first documented in 2019 (PMID: 30912943). Based on a literature review very few articles have been published on CHEMBL4538264.
Structure
Data?1624571504
SynonymsNot Available
Chemical FormulaC18H25NO3
Average Mass303.4020 Da
Monoisotopic Mass303.18344 Da
IUPAC Name(2E)-4-[(1S,3R,4S,7S,10E)-4-hexyl-2-oxa-6-azatricyclo[5.3.0.0^{1,3}]dec-8-en-10-ylidene]but-2-enoic acid
Traditional Name(2E)-4-[(1S,3R,4S,7S,10E)-4-hexyl-2-oxa-6-azatricyclo[5.3.0.0^{1,3}]dec-8-en-10-ylidene]but-2-enoic acid
CAS Registry NumberNot Available
SMILES
CCCCCC[C@H]1CN[C@H]2C=C\C(=C/C=C/C(O)=O)[C@]22O[C@H]12
InChI Identifier
InChI=1S/C18H25NO3/c1-2-3-4-5-7-13-12-19-15-11-10-14(8-6-9-16(20)21)18(15)17(13)22-18/h6,8-11,13,15,17,19H,2-5,7,12H2,1H3,(H,20,21)/b9-6+,14-8+/t13-,15-,17+,18-/m0/s1
InChI KeyIVHGKKQKWPIHDE-UXIJTIJKSA-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
StreptomycesNPAtlas
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
logP2.59ALOGPS
logP0.5ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)4.2ChemAxon
pKa (Strongest Basic)8.82ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area61.86 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity87.9 m³·mol⁻¹ChemAxon
Polarizability35 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA025087
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound155548803
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Hong SH, Ban YH, Byun WS, Kim D, Jang YJ, An JS, Shin B, Lee SK, Shin J, Yoon YJ, Oh DC: Camporidines A and B: Antimetastatic and Anti-inflammatory Polyketide Alkaloids from a Gut Bacterium of Camponotus kiusiuensis. J Nat Prod. 2019 Apr 26;82(4):903-910. doi: 10.1021/acs.jnatprod.8b01000. Epub 2019 Mar 26. [PubMed:30912943 ]