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Record Information
Version1.0
Created at2020-12-09 03:36:07 UTC
Updated at2021-07-15 16:55:23 UTC
NP-MRD IDNP0006644
Secondary Accession NumbersNone
Natural Product Identification
Common NameKibdelone C
Provided ByNPAtlasNPAtlas Logo
Description(10R,12R,13S)-4-chloro-5,10,12,13,15,16-hexahydroxy-8-methoxy-2-methyl-3-propyl-2,6,7,10,11,12,13,14-octahydro-1H-9-oxa-2-azahexaphene-1,14-dione belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. Kibdelone C is found in Kibdelosporangium. It was first documented in 2007 (PMID: 17091523). Based on a literature review very few articles have been published on (10R,12R,13S)-4-chloro-5,10,12,13,15,16-hexahydroxy-8-methoxy-2-methyl-3-propyl-2,6,7,10,11,12,13,14-octahydro-1H-9-oxa-2-azahexaphene-1,14-dione.
Structure
Data?1624574780
SynonymsNot Available
Chemical FormulaC29H28ClNO10
Average Mass585.9900 Da
Monoisotopic Mass585.14017 Da
IUPAC Name(10R,12R,13S)-4-chloro-5,10,12,13,15,16-hexahydroxy-8-methoxy-2-methyl-3-propyl-2,6,7,10,11,12,13,14-octahydro-1H-9-oxa-2-azahexaphene-1,14-dione
Traditional Name(10R,12R,13S)-4-chloro-5,10,12,13,15,16-hexahydroxy-8-methoxy-2-methyl-3-propyl-6,7,10,11,12,13-hexahydro-9-oxa-2-azahexaphene-1,14-dione
CAS Registry NumberNot Available
SMILES
CCCC1=C(Cl)C2=C(C(O)=C3C(CCC4=C(OC)C5=C(C(O)=C34)C(=O)C3=C(O5)[C@H](O)C[C@@H](O)[C@H]3O)=C2O)C(=O)N1C
InChI Identifier
InChI=1S/C29H28ClNO10/c1-4-5-11-20(30)16-17(29(39)31(11)2)23(36)14-9(21(16)34)6-7-10-15(14)24(37)19-25(38)18-22(35)12(32)8-13(33)27(18)41-28(19)26(10)40-3/h12-13,22,32-37H,4-8H2,1-3H3/t12-,13-,22-/m1/s1
InChI KeyNEZGGHIIKFHZCZ-GIYNXVAASA-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
KibdelosporangiumNPAtlas
Chemical Taxonomy
Description Belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzopyrans
Sub Class1-benzopyrans
Direct ParentXanthones
Alternative Parents
Substituents
  • Naphthopyranone
  • Xanthone
  • Naphthopyran
  • Phenanthrene
  • Chromone
  • Isoquinolone
  • 1-naphthol
  • Isoquinoline
  • Naphthalene
  • Anisole
  • Phenol ether
  • Alkyl aryl ether
  • Pyridinone
  • Phenol
  • Pyranone
  • Aryl chloride
  • Aryl halide
  • Benzenoid
  • Pyridine
  • Pyran
  • Heteroaromatic compound
  • Vinylogous acid
  • Secondary alcohol
  • Lactam
  • Polyol
  • Ether
  • Oxacycle
  • Azacycle
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Alcohol
  • Organohalogen compound
  • Organochloride
  • Organic oxide
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • 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
logP2.33ALOGPS
logP2.66ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)7.32ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area177.22 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity150.74 m³·mol⁻¹ChemAxon
Polarizability61.22 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA001481
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID26232103
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53473939
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Ratnayake R, Lacey E, Tennant S, Gill JH, Capon RJ: Kibdelones: novel anticancer polyketides from a rare Australian actinomycete. Chemistry. 2007;13(5):1610-9. doi: 10.1002/chem.200601236. [PubMed:17091523 ]