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Record Information
Version2.0
Created at2021-01-05 20:41:03 UTC
Updated at2021-07-15 17:07:18 UTC
NP-MRD IDNP0010871
Secondary Accession NumbersNone
Natural Product Identification
Common NameSpiroindimicin D
Provided ByNPAtlasNPAtlas Logo
DescriptionSpiroindimicin D belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. Spiroindimicin D is found in Streptomyces. Based on a literature review very few articles have been published on Spiroindimicin D.
Structure
Thumb
Synonyms
ValueSource
12',14'-Dimethyl (3R)-4',5-dichloro-1-methyl-1,2-dihydro-8',13'-diazaspiro[indole-3,10'-tetracyclo[7.6.0.0,.0,]pentadecane]-1'(9'),2'(7'),3',5',11',14'-hexaene-12',14'-dicarboxylic acidGenerator
Chemical FormulaC25H19Cl2N3O4
Average Mass496.3400 Da
Monoisotopic Mass495.07526 Da
IUPAC Name12',14'-dimethyl (3R)-4',5-dichloro-1-methyl-1,2-dihydro-8',13'-diazaspiro[indole-3,10'-tetracyclo[7.6.0.0^{2,7}.0^{11,15}]pentadecane]-1'(9'),2',4',6',11',14'-hexaene-12',14'-dicarboxylate
Traditional Name12',14'-dimethyl (3R)-4',5-dichloro-1-methyl-2H-8',13'-diazaspiro[indole-3,10'-tetracyclo[7.6.0.0^{2,7}.0^{11,15}]pentadecane]-1'(9'),2',4',6',11',14'-hexaene-12',14'-dicarboxylate
CAS Registry NumberNot Available
SMILES
COC(=O)C1=C2C3=C(NC4=C3C=C(Cl)C=C4)[C@@]3(CN(C)C4=C3C=C(Cl)C=C4)C2=C(N1)C(=O)OC
InChI Identifier
InChI=1S/C25H19Cl2N3O4/c1-30-10-25(14-9-12(27)5-7-16(14)30)19-18(20(23(31)33-2)29-21(19)24(32)34-3)17-13-8-11(26)4-6-15(13)28-22(17)25/h4-9,28-29H,10H2,1-3H3/t25-/m1/s1
InChI KeyHNJSPDJKLKPYKX-RUZDIDTESA-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
Description Belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndoles
Direct ParentIndoles
Alternative Parents
Substituents
  • Indole
  • Pyrrole-2-carboxylic acid or derivatives
  • Tertiary aliphatic/aromatic amine
  • Dialkylarylamine
  • Aralkylamine
  • Aryl chloride
  • Aryl halide
  • Dicarboxylic acid or derivatives
  • Substituted pyrrole
  • Benzenoid
  • Methyl ester
  • Heteroaromatic compound
  • Pyrrole
  • Tertiary amine
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Azacycle
  • Carboxylic acid derivative
  • Organopnictogen compound
  • Organochloride
  • Organohalogen compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Amine
  • 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
logP5.16ALOGPS
logP4.96ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)7.16ChemAxon
pKa (Strongest Basic)2.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area87.42 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity131.95 m³·mol⁻¹ChemAxon
Polarizability51.82 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA010494
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID29214711
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound60166300
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References