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Record Information
Version2.0
Created at2022-09-08 23:03:25 UTC
Updated at2022-09-08 23:03:25 UTC
NP-MRD IDNP0275343
Secondary Accession NumbersNone
Natural Product Identification
Common Namen-(5-hydroxy-5-{8-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]octa-1,3,5,7-tetraen-1-yl}-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)deca-2,4,6,8-tetraenimidic acid
DescriptionN-(5-hydroxy-5-{8-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]octa-1,3,5,7-tetraen-1-yl}-2-oxo-7-oxabicyclo[4.1.0]Hept-3-en-3-yl)deca-2,4,6,8-tetraenimidic acid belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. n-(5-hydroxy-5-{8-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]octa-1,3,5,7-tetraen-1-yl}-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)deca-2,4,6,8-tetraenimidic acid is found in Streptomyces griseoflavus. Based on a literature review very few articles have been published on N-(5-hydroxy-5-{8-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]octa-1,3,5,7-tetraen-1-yl}-2-oxo-7-oxabicyclo[4.1.0]Hept-3-en-3-yl)deca-2,4,6,8-tetraenimidic acid.
Structure
Thumb
Synonyms
ValueSource
N-(5-Hydroxy-5-{8-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]octa-1,3,5,7-tetraen-1-yl}-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)deca-2,4,6,8-tetraenimidateGenerator
Chemical FormulaC30H30N2O7
Average Mass530.5770 Da
Monoisotopic Mass530.20530 Da
IUPAC NameN-(5-hydroxy-5-{8-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]octa-1,3,5,7-tetraen-1-yl}-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)deca-2,4,6,8-tetraenimidic acid
Traditional NameN-(5-hydroxy-5-{8-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]octa-1,3,5,7-tetraen-1-yl}-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)deca-2,4,6,8-tetraenimidic acid
CAS Registry NumberNot Available
SMILES
CC=CC=CC=CC=CC(O)=NC1=CC(O)(C=CC=CC=CC=CC(=O)NC2=C(O)CCC2=O)C2OC2C1=O
InChI Identifier
InChI=1S/C30H30N2O7/c1-2-3-4-5-6-9-12-15-24(35)31-21-20-30(38,29-28(39-29)27(21)37)19-14-11-8-7-10-13-16-25(36)32-26-22(33)17-18-23(26)34/h2-16,19-20,28-29,33,38H,17-18H2,1H3,(H,31,35)(H,32,36)
InChI KeyAVDIDFMWHMQFHM-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Streptomyces griseoflavusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentCyclohexenones
Alternative Parents
Substituents
  • Cyclohexenone
  • N-acyl-amine
  • Tertiary alcohol
  • Vinylogous acid
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid derivative
  • Dialkyl ether
  • Oxirane
  • Ether
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Oxacycle
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Alcohol
  • Organic oxide
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic 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
logP2.75ChemAxon
pKa (Strongest Acidic)5.95ChemAxon
pKa (Strongest Basic)1.97ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area148.82 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity159.29 m³·mol⁻¹ChemAxon
Polarizability59.66 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
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 Compound78410513
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]