Np mrd loader

Record Information
Version2.0
Created at2022-04-28 06:12:43 UTC
Updated at2022-04-28 06:12:43 UTC
NP-MRD IDNP0061414
Secondary Accession NumbersNone
Natural Product Identification
Common NameUCF 76B
Description(1R,10S,11S,15R,17R)-4-hydroxy-17-propyl-12,16,18-trioxapentacyclo[8.7.1.0¹,¹⁰.0³,⁸.0¹¹,¹⁵]Octadeca-3(8),4,6-triene-2,9,13-trione belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system. UCF 76B is found in Streptomyces sp. Based on a literature review very few articles have been published on (1R,10S,11S,15R,17R)-4-hydroxy-17-propyl-12,16,18-trioxapentacyclo[8.7.1.0¹,¹⁰.0³,⁸.0¹¹,¹⁵]Octadeca-3(8),4,6-triene-2,9,13-trione.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC18H16O7
Average Mass344.3190 Da
Monoisotopic Mass344.08960 Da
IUPAC Name(11S,15R,17R)-4-hydroxy-17-propyl-12,16,18-trioxapentacyclo[8.7.1.0^{1,10}.0^{3,8}.0^{11,15}]octadeca-3(8),4,6-triene-2,9,13-trione
Traditional Name(11S,15R,17R)-4-hydroxy-17-propyl-12,16,18-trioxapentacyclo[8.7.1.0^{1,10}.0^{3,8}.0^{11,15}]octadeca-3(8),4,6-triene-2,9,13-trione
CAS Registry NumberNot Available
SMILES
CCC[C@H]1O[C@@H]2CC(=O)O[C@@H]2[C@]23O[C@]12C(=O)C1=C(O)C=CC=C1C3=O
InChI Identifier
InChI=1S/C18H16O7/c1-2-4-11-17-15(22)13-8(5-3-6-9(13)19)14(21)18(17,25-17)16-10(23-11)7-12(20)24-16/h3,5-6,10-11,16,19H,2,4,7H2,1H3/t10-,11-,16+,17+,18+/m1/s1
InChI KeyZWOJCPOIYCQLQX-BZNPMOSPSA-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
Streptomyces sp.Bacteria
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassNaphthopyrans
Sub ClassNaphthopyranones
Direct ParentNaphthopyranones
Alternative Parents
Substituents
  • Naphthopyranone
  • Naphthoquinone
  • Naphthalene
  • Tetralin
  • Furopyran
  • Quinone
  • Aryl ketone
  • Aryl alkyl ketone
  • 1,4-dioxepane
  • Pyranone
  • Dioxepane
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Benzenoid
  • Pyran
  • Oxane
  • Monosaccharide
  • Gamma butyrolactone
  • Vinylogous acid
  • Tetrahydrofuran
  • Furan
  • Carboxylic acid ester
  • Lactone
  • Ketone
  • Oxacycle
  • Carboxylic acid derivative
  • Dialkyl ether
  • Oxirane
  • Ether
  • Monocarboxylic acid or derivatives
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen 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
logP2.09ALOGPS
logP2.34ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)8.03ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area102.43 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity81.73 m³·mol⁻¹ChemAxon
Polarizability33.15 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound163086084
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available