Np mrd loader

Record Information
Version2.0
Created at2021-01-05 20:39:39 UTC
Updated at2021-07-15 17:07:13 UTC
NP-MRD IDNP0010835
Secondary Accession NumbersNone
Natural Product Identification
Common NameKiamycin
Provided ByNPAtlasNPAtlas Logo
Description Kiamycin is found in Streptomyces. Kiamycin was first documented in 2012 (PMID: 22611353). Based on a literature review very few articles have been published on (1S,8S,9S,18R)-6-methoxy-14-methyl-19-oxapentacyclo[14.2.1.0²,⁷.0⁹,¹⁸.0¹²,¹⁷]Nonadeca-2(7),3,5,10,12(17),13,15-heptaene-8,9-diol.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC20H18O4
Average Mass322.3600 Da
Monoisotopic Mass322.12051 Da
IUPAC Name(1S,8S,9S,18R)-6-methoxy-14-methyl-19-oxapentacyclo[14.2.1.0^{2,7}.0^{9,18}.0^{12,17}]nonadeca-2(7),3,5,10,12,14,16-heptaene-8,9-diol
Traditional Name(1S,8S,9S,18R)-6-methoxy-14-methyl-19-oxapentacyclo[14.2.1.0^{2,7}.0^{9,18}.0^{12,17}]nonadeca-2(7),3,5,10,12,14,16-heptaene-8,9-diol
CAS Registry NumberNot Available
SMILES
COC1=CC=CC2=C1[C@H](O)[C@]1(O)C=CC3=CC(C)=CC4=C3[C@@H]1[C@@H]2O4
InChI Identifier
InChI=1S/C20H18O4/c1-10-8-11-6-7-20(22)17-15(11)14(9-10)24-18(17)12-4-3-5-13(23-2)16(12)19(20)21/h3-9,17-19,21-22H,1-2H3/t17-,18-,19+,20+/m1/s1
InChI KeyDZZWPZQOEKAGKX-ZRNYENFQSA-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
logP2.47ALOGPS
logP2.43ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)12.59ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area58.92 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity90.87 m³·mol⁻¹ChemAxon
Polarizability33.92 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA002858
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID29214948
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound77107075
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Xie Z, Liu B, Wang H, Yang S, Zhang H, Wang Y, Ji N, Qin S, Laatsch H: Kiamycin, a unique cytotoxic angucyclinone derivative from a marine Streptomyces sp. Mar Drugs. 2012 Mar;10(3):551-8. doi: 10.3390/md10030551. Epub 2012 Feb 27. [PubMed:22611353 ]