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Record Information
Version2.0
Created at2022-09-10 03:32:46 UTC
Updated at2022-09-10 03:32:47 UTC
NP-MRD IDNP0294830
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2s,3r,4z,6r)-4-(hydroxyimino)-17-(isopropoxymethyl)-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),20(27),21(26),22,24-nonaen-16-one
Description(9S)-2,3,10,11,12,13-Hexahydro-2-[(isopropyloxy)methyl]-10alpha-methoxy-9-methyl-11-hydroxyimino-9beta,13beta-epoxy-1H,9H-diindolo[1,2,3-gh:3',2',1'-Lm]pyrrolo[3,4-j][1,7]benzodiazonin-1-one belongs to the class of organic compounds known as indolocarbazoles. These are polycyclic aromatic compounds containing an indole fused to a carbazole. (2s,3r,4z,6r)-4-(hydroxyimino)-17-(isopropoxymethyl)-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1²,⁶.0⁷,²⁸.0⁸,¹³.0¹⁵,¹⁹.0²⁰,²⁷.0²¹,²⁶]nonacosa-8(13),9,11,14(28),15(19),20(27),21(26),22,24-nonaen-16-one is found in Streptomyces longisporoflavus. Based on a literature review very few articles have been published on (9S)-2,3,10,11,12,13-Hexahydro-2-[(isopropyloxy)methyl]-10alpha-methoxy-9-methyl-11-hydroxyimino-9beta,13beta-epoxy-1H,9H-diindolo[1,2,3-gh:3',2',1'-Lm]pyrrolo[3,4-j][1,7]benzodiazonin-1-one.
Structure
Thumb
Synonyms
ValueSource
(9S)-2,3,10,11,12,13-Hexahydro-2-[(isopropyloxy)methyl]-10a-methoxy-9-methyl-11-hydroxyimino-9b,13b-epoxy-1H,9H-diindolo[1,2,3-gh:3',2',1'-LM]pyrrolo[3,4-J][1,7]benzodiazonin-1-oneGenerator
(9S)-2,3,10,11,12,13-Hexahydro-2-[(isopropyloxy)methyl]-10α-methoxy-9-methyl-11-hydroxyimino-9β,13β-epoxy-1H,9H-diindolo[1,2,3-gh:3',2',1'-LM]pyrrolo[3,4-J][1,7]benzodiazonin-1-oneGenerator
Chemical FormulaC31H30N4O5
Average Mass538.6040 Da
Monoisotopic Mass538.22162 Da
IUPAC Name(2S,3R,4Z,6R)-4-(hydroxyimino)-3-methoxy-2-methyl-17-[(propan-2-yloxy)methyl]-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8,10,12,14(28),15(19),20(27),21(26),22,24-nonaen-16-one
Traditional Name(2S,3R,4Z,6R)-4-(hydroxyimino)-17-(isopropoxymethyl)-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8,10,12,14(28),15(19),20(27),21(26),22,24-nonaen-16-one
CAS Registry NumberNot Available
SMILES
CO[C@@H]1\C(C[C@H]2O[C@]1(C)N1C3=C(C=CC=C3)C3=C1C1=C(C4=CC=CC=C4N21)C1=C3CN(COC(C)C)C1=O)=N/O
InChI Identifier
InChI=1S/C31H30N4O5/c1-16(2)39-15-33-14-19-24-18-10-6-8-12-22(18)35-28(24)27-25(26(19)30(33)36)17-9-5-7-11-21(17)34(27)23-13-20(32-37)29(38-4)31(35,3)40-23/h5-12,16,23,29,37H,13-15H2,1-4H3/b32-20-/t23-,29-,31+/m1/s1
InChI KeyAAVOQSXFLDIRRH-JVFVORLZSA-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 longisporoflavusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as indolocarbazoles. These are polycyclic aromatic compounds containing an indole fused to a carbazole.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassCarbazoles
Direct ParentIndolocarbazoles
Alternative Parents
Substituents
  • Indolocarbazole
  • Pyrrolo[2,3-a]carbazole
  • Pyrroloindole
  • Isoindolone
  • Indole
  • Isoindoline
  • Isoindole or derivatives
  • Oxane
  • Benzenoid
  • Tertiary carboxylic acid amide
  • Pyrrole
  • Heteroaromatic compound
  • Carboxamide group
  • Lactam
  • Azacycle
  • Oxacycle
  • Carboxylic acid derivative
  • Dialkyl ether
  • Ether
  • Oxime
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic nitrogen 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
logP5.14ChemAxon
pKa (Strongest Acidic)9.68ChemAxon
pKa (Strongest Basic)0.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area90.45 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity149.08 m³·mol⁻¹ChemAxon
Polarizability58.8 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
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 ID8920293
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10744963
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]