| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2022-09-12 14:04:36 UTC |
|---|
| Updated at | 2022-09-12 14:04:36 UTC |
|---|
| NP-MRD ID | NP0329565 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | (1s,2s,4r,5r,6s,9r,11r,13s,15s)-2,5,7,9,11-pentakis(acetyloxy)-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.0²,⁶]hexadecan-10-yl benzoate |
|---|
| Description | Kansuinine A belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. (1s,2s,4r,5r,6s,9r,11r,13s,15s)-2,5,7,9,11-pentakis(acetyloxy)-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.0²,⁶]hexadecan-10-yl benzoate is found in Euphorbia kansui. (1s,2s,4r,5r,6s,9r,11r,13s,15s)-2,5,7,9,11-pentakis(acetyloxy)-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.0²,⁶]hexadecan-10-yl benzoate was first documented in 2010 (PMID: 20379953). Based on a literature review a small amount of articles have been published on Kansuinine A (PMID: 34806205) (PMID: 34638650) (PMID: 26912002) (PMID: 23109850). |
|---|
| Structure | C[C@@H]1C[C@]2(OC(C)=O)[C@@H]([C@@H]1OC(C)=O)C(OC(C)=O)C(=C)[C@@H](OC(C)=O)C(OC(=O)C1=CC=CC=C1)[C@H](OC(C)=O)C(C)(C)[C@@H]1O[C@@]2(O)[C@@H](C)C1=O InChI=1S/C37H46O15/c1-17-16-36(51-24(8)42)26(28(17)46-20(4)38)29(47-21(5)39)18(2)30(48-22(6)40)31(50-34(44)25-14-12-11-13-15-25)33(49-23(7)41)35(9,10)32-27(43)19(3)37(36,45)52-32/h11-15,17,19,26,28-33,45H,2,16H2,1,3-10H3/t17-,19+,26+,28-,29?,30-,31?,32-,33+,36+,37+/m1/s1 |
|---|
| Synonyms | | Value | Source |
|---|
| Kansuinin a | MeSH |
|
|---|
| Chemical Formula | C37H46O15 |
|---|
| Average Mass | 730.7600 Da |
|---|
| Monoisotopic Mass | 730.28367 Da |
|---|
| IUPAC Name | (1S,2S,4R,5R,6S,9R,11R,13S,15S)-2,5,7,9,11-pentakis(acetyloxy)-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.0^{2,6}]hexadecan-10-yl benzoate |
|---|
| Traditional Name | (1S,2S,4R,5R,6S,9R,11R,13S,15S)-2,5,7,9,11-pentakis(acetyloxy)-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.0^{2,6}]hexadecan-10-yl benzoate |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | C[C@@H]1C[C@]2(OC(C)=O)[C@@H]([C@@H]1OC(C)=O)C(OC(C)=O)C(=C)[C@@H](OC(C)=O)C(OC(=O)C1=CC=CC=C1)[C@H](OC(C)=O)C(C)(C)[C@@H]1O[C@@]2(O)[C@@H](C)C1=O |
|---|
| InChI Identifier | InChI=1S/C37H46O15/c1-17-16-36(51-24(8)42)26(28(17)46-20(4)38)29(47-21(5)39)18(2)30(48-22(6)40)31(50-34(44)25-14-12-11-13-15-25)33(49-23(7)41)35(9,10)32-27(43)19(3)37(36,45)52-32/h11-15,17,19,26,28-33,45H,2,16H2,1,3-10H3/t17-,19+,26+,28-,29?,30-,31?,32-,33+,36+,37+/m1/s1 |
|---|
| InChI Key | VKHCUWUNVKZFBM-UZBOCFPVSA-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 hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organic acids and derivatives |
|---|
| Class | Carboxylic acids and derivatives |
|---|
| Sub Class | Hexacarboxylic acids and derivatives |
|---|
| Direct Parent | Hexacarboxylic acids and derivatives |
|---|
| Alternative Parents | |
|---|
| Substituents | - Hexacarboxylic acid or derivatives
- Benzoate ester
- Benzoic acid or derivatives
- Benzoyl
- Benzenoid
- 3-furanone
- Monocyclic benzene moiety
- Cyclitol or derivatives
- Tetrahydrofuran
- Ketone
- Hemiacetal
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aromatic heteropolycyclic compound
|
|---|
| Molecular Framework | Aromatic heteropolycyclic 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 | |
|---|