Np mrd loader

Record Information
Version2.0
Created at2023-01-12 04:09:55 UTC
Updated at2024-09-03 04:15:44 UTC
NP-MRD IDNP0331433
Natural Product DOIhttps://doi.org/10.57994/0381
Secondary Accession NumbersNone
Natural Product Identification
Common NameNoonindole B
DescriptionNoonindole B belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Noonindole B was first documented in 2022 (PMID: 36355021). Based on a literature review very few articles have been published on Noonindole B.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC33H44N2O6
Average Mass564.7230 Da
Monoisotopic Mass564.31994 Da
IUPAC Name(1S,2R,5S,7R,11S,12S,14R)-11-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-8-oxo-6-oxa-23-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{16,24}.0^{17,22}]tetracosa-9,16(24),17,19,21-pentaen-12-yl (2S)-3-methyl-2-(methylamino)butanoate
Traditional Name(1S,2R,5S,7R,11S,12S,14R)-11-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-8-oxo-6-oxa-23-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{16,24}.0^{17,22}]tetracosa-9,16(24),17,19,21-pentaen-12-yl (2S)-3-methyl-2-(methylamino)butanoate
CAS Registry NumberNot Available
SMILES
[H][C@]12CC3=C(NC4=CC=CC=C34)[C@]1(C)[C@@]1(C)CC[C@]3([H])O[C@@]([H])(C(=O)C=C3[C@]1(O)[C@H](C2)OC(=O)[C@@H](NC)C(C)C)C(C)(C)O
InChI Identifier
InChI=1S/C33H44N2O6/c1-17(2)26(34-7)29(37)41-25-15-18-14-20-19-10-8-9-11-22(19)35-27(20)32(18,6)31(5)13-12-24-21(33(25,31)39)16-23(36)28(40-24)30(3,4)38/h8-11,16-18,24-26,28,34-35,38-39H,12-15H2,1-7H3/t18-,24+,25+,26+,28+,31-,32-,33+/m1/s1
InChI KeyCLZXDXCNPKCYBU-AHWAWKEMSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)uqskanka@uq.edu.auNot AvailableNot Available2024-05-11View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)uqskanka@uq.edu.auNot AvailableNot Available2024-05-11View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)uqskanka@uq.edu.auNot AvailableNot Available2024-05-11View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)uqskanka@uq.edu.auNot AvailableNot Available2024-05-11View Spectrum
ROESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)uqskanka@uq.edu.auNot AvailableNot Available2024-05-11View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)uqskanka@uq.edu.auNot AvailableNot Available2024-05-11View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)uqskanka@uq.edu.auNot AvailableNot Available2023-01-12View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)uqskanka@uq.edu.auNot AvailableNot Available2023-01-12View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)uqskanka@uq.edu.auNot AvailableNot Available2023-01-12View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)uqskanka@uq.edu.auNot AvailableNot Available2023-01-12View Spectrum
ROESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)uqskanka@uq.edu.auNot AvailableNot Available2023-01-12View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)uqskanka@uq.edu.auNot AvailableNot Available2023-01-12View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
noonimiae
      Not Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentDiterpenoids
Alternative Parents
Substituents
  • Diterpenoid
  • Naphthopyran
  • Valine or derivatives
  • Alpha-amino acid ester
  • Naphthalene
  • Alpha-amino acid or derivatives
  • Indole or derivatives
  • Indole
  • B'-hydroxy-alpha,beta-unsaturated-ketone
  • Fatty acid ester
  • Dihydropyranone
  • Fatty acyl
  • Benzenoid
  • Pyran
  • Monosaccharide
  • Beta-hydroxy ketone
  • Heteroaromatic compound
  • Alpha,beta-unsaturated ketone
  • Tertiary alcohol
  • Pyrroline
  • Pyrrole
  • Enone
  • Cyclic alcohol
  • Acryloyl-group
  • Cyclic ketone
  • Ketone
  • Carboxylic acid ester
  • Amino acid or derivatives
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Monocarboxylic acid or derivatives
  • Ether
  • Secondary aliphatic amine
  • Dialkyl ether
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • 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
logP3.95ChemAxon
pKa (Strongest Acidic)12.78ChemAxon
pKa (Strongest Basic)6.76ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area120.88 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity155.35 m³·mol⁻¹ChemAxon
Polarizability64.25 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available