Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-04-29 05:03:14 UTC |
---|
Updated at | 2022-04-29 05:03:14 UTC |
---|
NP-MRD ID | NP0084266 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | Nimolicinoic acid |
---|
Description | 2-[(1R,2R,7R,9R,10R,14S,15S)-9-(acetyloxy)-2,6,6,10,15-pentamethyl-5,13-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-3,11-dien-14-yl]acetic acid belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. Nimolicinoic acid is found in Azadirachta indica . Based on a literature review very few articles have been published on 2-[(1R,2R,7R,9R,10R,14S,15S)-9-(acetyloxy)-2,6,6,10,15-pentamethyl-5,13-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-3,11-dien-14-yl]acetic acid. |
---|
Structure | [H][C@@]12C[C@@H](OC(C)=O)[C@@]3(C)C4=CC(=O)[C@@H](CC(O)=O)[C@]4(C)CC[C@]3([H])[C@@]1(C)C=CC(=O)C2(C)C InChI=1S/C26H34O6/c1-14(27)32-21-13-18-23(2,3)20(29)8-10-25(18,5)17-7-9-24(4)15(11-22(30)31)16(28)12-19(24)26(17,21)6/h8,10,12,15,17-18,21H,7,9,11,13H2,1-6H3,(H,30,31)/t15-,17-,18+,21-,24+,25-,26-/m1/s1 |
---|
Synonyms | Value | Source |
---|
2-[(1R,2R,7R,9R,10R,14S,15S)-9-(Acetyloxy)-2,6,6,10,15-pentamethyl-5,13-dioxotetracyclo[8.7.0.0,.0,]heptadeca-3,11-dien-14-yl]acetate | Generator |
|
---|
Chemical Formula | C26H34O6 |
---|
Average Mass | 442.5520 Da |
---|
Monoisotopic Mass | 442.23554 Da |
---|
IUPAC Name | 2-[(1R,2R,7R,9R,10R,14S,15S)-9-(acetyloxy)-2,6,6,10,15-pentamethyl-5,13-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-14-yl]acetic acid |
---|
Traditional Name | [(1R,2R,7R,9R,10R,14S,15S)-9-(acetyloxy)-2,6,6,10,15-pentamethyl-5,13-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-14-yl]acetic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | [H][C@@]12C[C@@H](OC(C)=O)[C@@]3(C)C4=CC(=O)[C@@H](CC(O)=O)[C@]4(C)CC[C@]3([H])[C@@]1(C)C=CC(=O)C2(C)C |
---|
InChI Identifier | InChI=1S/C26H34O6/c1-14(27)32-21-13-18-23(2,3)20(29)8-10-25(18,5)17-7-9-24(4)15(11-22(30)31)16(28)12-19(24)26(17,21)6/h8,10,12,15,17-18,21H,7,9,11,13H2,1-6H3,(H,30,31)/t15-,17-,18+,21-,24+,25-,26-/m1/s1 |
---|
InChI Key | XJVLUCNCIAUVIT-IXLKXQKHSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Steroids and steroid derivatives |
---|
Sub Class | Steroid esters |
---|
Direct Parent | Steroid esters |
---|
Alternative Parents | |
---|
Substituents | - Steroid ester
- Steroid acid
- 3-oxo-delta-1-steroid
- 3-oxosteroid
- 3-oxo-5-alpha-steroid
- Oxosteroid
- 16-oxosteroid
- Delta-1-steroid
- Cyclohexenone
- Dicarboxylic acid or derivatives
- Carboxylic acid ester
- Cyclic ketone
- Ketone
- Carboxylic acid
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- Organooxygen compound
- Aliphatic homopolycyclic compound
|
---|
Molecular Framework | Aliphatic 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 | |
---|