Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-06 05:09:34 UTC |
---|
Updated at | 2022-09-06 05:09:34 UTC |
---|
NP-MRD ID | NP0226195 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 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 |
---|
Description | Milliamine 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 | 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=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 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C37H42N2O9 |
---|
Average Mass | 658.7480 Da |
---|
Monoisotopic Mass | 658.28903 Da |
---|
IUPAC Name | 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[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-14-yl]oxy}carbonyl)phenyl]-2-(methylamino)benzene-1-carboximidic acid |
---|
Traditional Name | 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[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-14-yl]oxy}carbonyl)phenyl]-2-(methylamino)benzenecarboximidic acid |
---|
CAS Registry Number | Not 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 Key | HRUJEWFJYODYPE-YAJLYFIVSA-N |
---|
Experimental Spectra |
---|
|
| Not Available | Predicted Spectra |
---|
|
| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as phorbol esters. These are tigliane diterpenoids which are esters of phorbol. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Diterpenoids |
---|
Direct Parent | Phorbol 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 Framework | Aromatic homopolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Predicted Properties | |
---|