Np mrd loader

Record Information
Version2.0
Created at2023-09-27 04:14:21 UTC
Updated at2024-09-03 04:17:20 UTC
NP-MRD IDNP0331895
Natural Product DOIhttps://doi.org/10.57994/1001
Secondary Accession NumbersNone
Natural Product Identification
Common NameAcidonemycin B
DescriptionAcidonemycin B belongs to the class of organic compounds known as angucyclines. These are polyketides with a structure based on then benz[a]anthracene skeleton, with the particularity that the central ring of the anthracene moiety is a para-quinone. Based on a literature review very few articles have been published on Acidonemycin B.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC26H24O10
Average Mass496.4680 Da
Monoisotopic Mass496.13695 Da
IUPAC Namemethyl (3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(3S)-3-methyl-1,7,12-trioxo-1,2,3,4,7,12-hexahydrotetraphen-8-yl]oxy}oxane-2-carboxylate
Traditional Namemethyl (3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(3S)-3-methyl-1,7,12-trioxo-3,4-dihydro-2H-tetraphen-8-yl]oxy}oxane-2-carboxylate
CAS Registry NumberNot Available
SMILES
COC(=O)C1O[C@@H](OC2=C3C(=O)C4=C(C(=O)C3=CC=C2)C2=C(C[C@H](C)CC2=O)C=C4)[C@H](O)[C@@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C26H24O10/c1-10-8-11-6-7-13-18(16(11)14(27)9-10)20(29)12-4-3-5-15(17(12)19(13)28)35-26-23(32)21(30)22(31)24(36-26)25(33)34-2/h3-7,10,21-24,26,30-32H,8-9H2,1-2H3/t10-,21-,22-,23+,24?,26+/m0/s1
InChI KeyNFVIUMJBNNNWMP-BHZZFQASSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)hkang@konkuk.ac.krNot AvailableNot Available2023-09-27View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)hkang@konkuk.ac.krNot AvailableNot Available2023-09-27View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)hkang@konkuk.ac.krNot AvailableNot Available2023-09-27View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)hkang@konkuk.ac.krNot AvailableNot Available2023-09-27View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)hkang@konkuk.ac.krNot AvailableNot Available2023-09-27View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as angucyclines. These are polyketides with a structure based on then benz[a]anthracene skeleton, with the particularity that the central ring of the anthracene moiety is a para-quinone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassAngucyclines
Sub ClassNot Available
Direct ParentAngucyclines
Alternative Parents
Substituents
  • Angucycline core
  • Anthraquinone
  • 9,10-anthraquinone
  • Phenanthrene
  • O-glucuronide
  • 1-o-glucuronide
  • Anthracene
  • Glucuronic acid or derivatives
  • Tetralin
  • Aryl alkyl ketone
  • Aryl ketone
  • Quinomethane
  • O-quinomethane
  • M-quinomethane
  • Cyclohexenone
  • Fatty acid ester
  • Beta-hydroxy acid
  • Fatty acyl
  • Alpha-branched alpha,beta-unsaturated-ketone
  • Benzenoid
  • Pyran
  • Oxane
  • Monosaccharide
  • Hydroxy acid
  • Alpha,beta-unsaturated ketone
  • Methyl ester
  • Enone
  • Acryloyl-group
  • Secondary alcohol
  • Ketone
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • 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
logP1.41ChemAxon
pKa (Strongest Acidic)12.17ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area156.66 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity122.73 m³·mol⁻¹ChemAxon
Polarizability49.95 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References