Record Information |
---|
Version | 1.0 |
---|
Created at | 2020-12-09 06:45:02 UTC |
---|
Updated at | 2021-07-15 17:02:59 UTC |
---|
NP-MRD ID | NP0009340 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | Epothilone M |
---|
Provided By | NPAtlas |
---|
Description | (1S,3R,4E,9S,12R,13S,14S,18R)-3,9,13-trihydroxy-10,10,12,14-tetramethyl-4-[(2-methyl-1,3-thiazol-4-yl)methylidene]-6,19-dioxabicyclo[16.1.0]Nonadecane-7,11-dione belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Epothilone M is found in Sorangium cellulosum. It was first documented in 2002 (PMID: 28267306). Based on a literature review very few articles have been published on (1S,3R,4E,9S,12R,13S,14S,18R)-3,9,13-trihydroxy-10,10,12,14-tetramethyl-4-[(2-methyl-1,3-thiazol-4-yl)methylidene]-6,19-dioxabicyclo[16.1.0]Nonadecane-7,11-dione (PMID: 20606695) (PMID: 26389440) (PMID: 26389428) (PMID: 26389376). |
---|
Structure | [H]O[C@@]1([H])\C(=C(/[H])C2=C([H])SC(=N2)C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])[C@]([H])(O[H])C(C(=O)[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])O[C@@]2([H])C1([H])[H])(C([H])([H])[H])C([H])([H])[H] InChI=1S/C26H39NO7S/c1-14-7-6-8-20-21(34-20)10-19(28)17(9-18-13-35-16(3)27-18)12-33-23(30)11-22(29)26(4,5)25(32)15(2)24(14)31/h9,13-15,19-22,24,28-29,31H,6-8,10-12H2,1-5H3/b17-9+/t14-,15+,19+,20+,21-,22-,24-/m0/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C26H39NO7S |
---|
Average Mass | 509.6600 Da |
---|
Monoisotopic Mass | 509.24472 Da |
---|
IUPAC Name | (1S,3R,4E,9S,12R,13S,14S,18R)-3,9,13-trihydroxy-10,10,12,14-tetramethyl-4-[(2-methyl-1,3-thiazol-4-yl)methylidene]-6,19-dioxabicyclo[16.1.0]nonadecane-7,11-dione |
---|
Traditional Name | (1S,3R,4E,9S,12R,13S,14S,18R)-3,9,13-trihydroxy-10,10,12,14-tetramethyl-4-[(2-methyl-1,3-thiazol-4-yl)methylidene]-6,19-dioxabicyclo[16.1.0]nonadecane-7,11-dione |
---|
CAS Registry Number | Not Available |
---|
SMILES | C[C@H]1CCC[C@H]2O[C@H]2C[C@@H](O)\C(COC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)=C\C1=CSC(C)=N1 |
---|
InChI Identifier | InChI=1S/C26H39NO7S/c1-14-7-6-8-20-21(34-20)10-19(28)17(9-18-13-35-16(3)27-18)12-33-23(30)11-22(29)26(4,5)25(32)15(2)24(14)31/h9,13-15,19-22,24,28-29,31H,6-8,10-12H2,1-5H3/b17-9+/t14-,15+,19+,20+,21-,22-,24-/m0/s1 |
---|
InChI Key | RPAIUMQLLWRSES-WIELBLCUSA-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 macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Macrolides and analogues |
---|
Sub Class | Not Available |
---|
Direct Parent | Macrolides and analogues |
---|
Alternative Parents | |
---|
Substituents | - Macrolide
- 2,4-disubstituted 1,3-thiazole
- Azole
- Heteroaromatic compound
- Thiazole
- Carboxylic acid ester
- Ketone
- Lactone
- Secondary alcohol
- Cyclic ketone
- Carboxylic acid derivative
- Dialkyl ether
- Oxirane
- Ether
- Oxacycle
- Azacycle
- Monocarboxylic acid or derivatives
- Polyol
- Organoheterocyclic compound
- Organic oxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic nitrogen compound
- Organic oxide
- Organonitrogen compound
- Organooxygen compound
- Alcohol
- 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 | |
---|