Record Information |
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Version | 1.0 |
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Created at | 2020-12-09 00:32:18 UTC |
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Updated at | 2021-07-15 16:45:54 UTC |
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NP-MRD ID | NP0003246 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | TMC-95 B |
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Provided By | NPAtlas |
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Description | (10S,11S,12S,15R,18S)-10,11,14,17,23-pentahydroxy-15-[(C-hydroxycarbonimidoyl)methyl]-18-[(3R)-3-methyl-2-oxopentanamido]-9-oxo-N-[(1Z)-prop-1-en-1-yl]-8,13,16-triazatetracyclo[18.3.1.0²,⁷.0⁶,¹⁰]Tetracosa-1(23),2(7),3,5,13,16,20(24),21-octaene-12-carboximidic acid belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. TMC-95 B is found in Apiospora and Arthrinium arundinis. It was first documented in 2000 (PMID: 10805568). Based on a literature review very few articles have been published on (10S,11S,12S,15R,18S)-10,11,14,17,23-pentahydroxy-15-[(C-hydroxycarbonimidoyl)methyl]-18-[(3R)-3-methyl-2-oxopentanamido]-9-oxo-N-[(1Z)-prop-1-en-1-yl]-8,13,16-triazatetracyclo[18.3.1.0²,⁷.0⁶,¹⁰]Tetracosa-1(23),2(7),3,5,13,16,20(24),21-octaene-12-carboximidic acid (PMID: 28267306) (PMID: 26389440) (PMID: 26389428) (PMID: 26389376). |
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Structure | [H]OC1=C2C([H])=C(C([H])=C1[H])C([H])([H])[C@]([H])(N([H])C(=O)C(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])C(\[H])=C(\[H])C([H])([H])[H])[C@]([H])(O[H])[C@]1(O[H])C(=O)N([H])C3=C2C([H])=C([H])C([H])=C13)C([H])([H])C(=O)N([H])[H] InChI=1S/C33H38N6O10/c1-4-11-35-30(46)25-27(43)33(49)19-8-6-7-17(24(19)39-32(33)48)18-12-16(9-10-22(18)40)13-20(37-31(47)26(42)15(3)5-2)28(44)36-21(14-23(34)41)29(45)38-25/h4,6-12,15,20-21,25,27,40,43,49H,5,13-14H2,1-3H3,(H2,34,41)(H,35,46)(H,36,44)(H,37,47)(H,38,45)(H,39,48)/b11-4-/t15-,20+,21-,25+,27+,33+/m1/s1 |
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Synonyms | Value | Source |
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(10S,11S,12S,15R,18S)-10,11,14,17,23-Pentahydroxy-15-[(C-hydroxycarbonimidoyl)methyl]-18-[(3R)-3-methyl-2-oxopentanamido]-9-oxo-N-[(1Z)-prop-1-en-1-yl]-8,13,16-triazatetracyclo[18.3.1.0,.0,]tetracosa-1(23),2(7),3,5,13,16,20(24),21-octaene-12-carboximidate | Generator |
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Chemical Formula | Not Available |
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Average Mass | Not Available |
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Monoisotopic Mass | Not Available |
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IUPAC Name | (10S,11S,12S,15R,18S)-15-(carbamoylmethyl)-10,11,23-trihydroxy-18-[(3R)-3-methyl-2-oxopentanamido]-9,14,17-trioxo-N-[(1Z)-prop-1-en-1-yl]-8,13,16-triazatetracyclo[18.3.1.0^{2,7}.0^{6,10}]tetracosa-1(23),2(7),3,5,20(24),21-hexaene-12-carboxamide |
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Traditional Name | (10S,11S,12S,15R,18S)-15-(carbamoylmethyl)-10,11,23-trihydroxy-18-[(3R)-3-methyl-2-oxopentanamido]-9,14,17-trioxo-N-[(1Z)-prop-1-en-1-yl]-8,13,16-triazatetracyclo[18.3.1.0^{2,7}.0^{6,10}]tetracosa-1(23),2(7),3,5,20(24),21-hexaene-12-carboxamide |
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CAS Registry Number | Not Available |
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SMILES | CC[C@@H](C)C(=O)C(=O)N[C@H]1CC2=CC=C(O)C(=C2)C2=CC=CC3=C2NC(=O)[C@@]3(O)[C@@H](O)[C@H](NC(=O)[C@@H](CC(N)=O)NC1=O)C(=O)N\C=C/C |
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InChI Identifier | InChI=1S/C33H38N6O10/c1-4-11-35-30(46)25-27(43)33(49)19-8-6-7-17(24(19)39-32(33)48)18-12-16(9-10-22(18)40)13-20(37-31(47)26(42)15(3)5-2)28(44)36-21(14-23(34)41)29(45)38-25/h4,6-12,15,20-21,25,27,40,43,49H,5,13-14H2,1-3H3,(H2,34,41)(H,35,46)(H,36,44)(H,37,47)(H,38,45)(H,39,48)/b11-4-/t15-,20+,21-,25+,27+,33+/m1/s1 |
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InChI Key | ZIAXNZCTODBCKW-DLWHCKAOSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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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 |
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| Not Available | Species |
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Species of Origin | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Amino acids, peptides, and analogues |
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Direct Parent | Oligopeptides |
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Alternative Parents | |
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Substituents | - Alpha-oligopeptide
- Cyclic alpha peptide
- Macrolactam
- N-acyl-alpha amino acid or derivatives
- Alpha-amino acid amide
- Alpha-amino acid or derivatives
- Dihydroindole
- Indole or derivatives
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- N-acyl-amine
- Fatty acyl
- Fatty amide
- Benzenoid
- Tertiary alcohol
- Secondary alcohol
- Secondary carboxylic acid amide
- Ketone
- Lactam
- Carboxamide group
- 1,2-diol
- Primary carboxylic acid amide
- Azacycle
- Organoheterocyclic compound
- Polyol
- Alcohol
- Organic nitrogen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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