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Record Information
Version2.0
Created at2022-09-06 05:09:34 UTC
Updated at2022-09-06 05:09:34 UTC
NP-MRD IDNP0226195
Secondary Accession NumbersNone
Natural Product Identification
Common Namen-[2-({[(1s,2s,6s,7r,10s,11r,13s,14r,15r)-13-(acetyloxy)-1,6,7-trihydroxy-4,8,12,12,15-pentamethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-14-yl]oxy}carbonyl)phenyl]-2-(methylamino)benzenecarboximidic acid
DescriptionMilliamine H belongs to the class of organic compounds known as phorbol esters. These are tigliane diterpenoids which are esters of phorbol. n-[2-({[(1s,2s,6s,7r,10s,11r,13s,14r,15r)-13-(acetyloxy)-1,6,7-trihydroxy-4,8,12,12,15-pentamethyl-5-oxotetracyclo[8.5.0.0²,⁶.0¹¹,¹³]pentadeca-3,8-dien-14-yl]oxy}carbonyl)phenyl]-2-(methylamino)benzenecarboximidic acid is found in Euphorbia milii. Based on a literature review very few articles have been published on Milliamine H.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC37H42N2O9
Average Mass658.7480 Da
Monoisotopic Mass658.28903 Da
IUPAC NameN-[2-({[(1S,2S,6S,7R,10S,11R,13S,14R,15R)-13-(acetyloxy)-1,6,7-trihydroxy-4,8,12,12,15-pentamethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-14-yl]oxy}carbonyl)phenyl]-2-(methylamino)benzene-1-carboximidic acid
Traditional NameN-[2-({[(1S,2S,6S,7R,10S,11R,13S,14R,15R)-13-(acetyloxy)-1,6,7-trihydroxy-4,8,12,12,15-pentamethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-14-yl]oxy}carbonyl)phenyl]-2-(methylamino)benzenecarboximidic acid
CAS Registry NumberNot Available
SMILES
CNC1=CC=CC=C1C(O)=NC1=CC=CC=C1C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)[C@H](O)C(C)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(C)=O
InChI Identifier
InChI=1S/C37H42N2O9/c1-18-16-24-28-34(5,6)37(28,48-21(4)40)31(20(3)35(24,45)27-17-19(2)30(42)36(27,46)29(18)41)47-33(44)23-13-9-11-15-26(23)39-32(43)22-12-8-10-14-25(22)38-7/h8-17,20,24,27-29,31,38,41,45-46H,1-7H3,(H,39,43)/t20-,24+,27+,28-,29-,31-,35-,36+,37-/m1/s1
InChI KeyHRUJEWFJYODYPE-YAJLYFIVSA-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
Euphorbia miliiLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phorbol esters. These are tigliane diterpenoids which are esters of phorbol.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentPhorbol esters
Alternative Parents
Substituents
  • Phorbol ester
  • Benzanilide
  • Aromatic anilide
  • Aminobenzoic acid or derivatives
  • Anthranilamide
  • Benzoate ester
  • Benzamide
  • Benzoic acid or derivatives
  • Benzoyl
  • Aniline or substituted anilines
  • Phenylalkylamine
  • Secondary aliphatic/aromatic amine
  • Benzenoid
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • Tertiary alcohol
  • Vinylogous amide
  • Cyclic alcohol
  • Amino acid or derivatives
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid ester
  • Secondary alcohol
  • Ketone
  • Carboxylic acid derivative
  • Secondary amine
  • Polyol
  • Organic nitrogen compound
  • Amine
  • Carbonyl group
  • Alcohol
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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
logP3.81ChemAxon
pKa (Strongest Acidic)5.48ChemAxon
pKa (Strongest Basic)2.96ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area174.98 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity180.67 m³·mol⁻¹ChemAxon
Polarizability70.04 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 ID129059
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound146309
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]