Record Information |
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Version | 2.0 |
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Created at | 2020-12-09 05:40:40 UTC |
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Updated at | 2021-07-15 16:59:18 UTC |
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NP-MRD ID | NP0008053 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Pestalazine A |
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Provided By | NPAtlas |
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Description | (1R,4R,7S)-4-benzyl-9-(3-{[(2S,5R)-3,6-dihydroxy-5-(2-methylpropyl)-2,5-dihydropyrazin-2-yl]methyl}-1H-indol-7-yl)-6-hydroxy-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]Hexadeca-5,10,12,14-tetraen-3-one belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. Pestalazine A is found in Pestalotiopsis and Pestalotiopsis theae. Based on a literature review very few articles have been published on (1R,4R,7S)-4-benzyl-9-(3-{[(2S,5R)-3,6-dihydroxy-5-(2-methylpropyl)-2,5-dihydropyrazin-2-yl]methyl}-1H-indol-7-yl)-6-hydroxy-2,5,16-triazatetracyclo[7.7.0.0²,⁷.0¹⁰,¹⁵]Hexadeca-5,10,12,14-tetraen-3-one. |
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Structure | [H]N1C([H])=C(C2=C([H])C([H])=C([H])C(=C12)[C@@]12C3=C([H])C([H])=C([H])C([H])=C3N([H])[C@]1([H])N1C(=O)[C@]([H])(N([H])C(=O)[C@]1([H])C2([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] InChI=1S/C37H38N6O4/c1-20(2)15-27-32(44)40-28(33(45)39-27)17-22-19-38-31-23(22)11-8-13-25(31)37-18-30-34(46)41-29(16-21-9-4-3-5-10-21)35(47)43(30)36(37)42-26-14-7-6-12-24(26)37/h3-14,19-20,27-30,36,38,42H,15-18H2,1-2H3,(H,39,45)(H,40,44)(H,41,46)/t27-,28+,29-,30+,36-,37-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C37H38N6O4 |
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Average Mass | 630.7490 Da |
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Monoisotopic Mass | 630.29545 Da |
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IUPAC Name | (1R,4R,7S,9R)-4-benzyl-9-(3-{[(2S,5R)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]methyl}-1H-indol-7-yl)-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-triene-3,6-dione |
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Traditional Name | (1R,4R,7S,9R)-4-benzyl-9-(3-{[(2S,5R)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]methyl}-1H-indol-7-yl)-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10,12,14-triene-3,6-dione |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C[C@H]1NC(=O)[C@H](CC2=CNC3=C2C=CC=C3C23C[C@@H]4N([C@H]2NC2=CC=CC=C32)C(=O)[C@@H](CC2=CC=CC=C2)NC4=O)NC1=O |
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InChI Identifier | InChI=1S/C37H38N6O4/c1-20(2)15-27-32(44)40-28(33(45)39-27)17-22-19-38-31-23(22)11-8-13-25(31)37-18-30-34(46)41-29(16-21-9-4-3-5-10-21)35(47)43(30)36(37)42-26-14-7-6-12-24(26)37/h3-14,19-20,27-30,36,38,42H,15-18H2,1-2H3,(H,39,45)(H,40,44)(H,41,46)/t27-,28+,29-,30+,36-,37?/m1/s1 |
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InChI Key | YBZQMAQAADAOGH-KWTBDXKOSA-N |
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Experimental Spectra |
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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 |
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Chemical Shift Submissions |
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| Not Available |
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Species |
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Species of Origin | |
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Species Where Detected | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Indoles and derivatives |
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Sub Class | Pyrroloindoles |
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Direct Parent | Pyrroloindoles |
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Alternative Parents | |
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Substituents | - Pyrroloindole
- Alpha-amino acid or derivatives
- 3-alkylindole
- Indole
- Dihydroindole
- Dioxopiperazine
- 2,5-dioxopiperazine
- Secondary aliphatic/aromatic amine
- N-alkylpiperazine
- Monocyclic benzene moiety
- 1,4-diazinane
- Piperazine
- Substituted pyrrole
- Benzenoid
- Heteroaromatic compound
- Pyrrolidine
- Pyrrole
- Tertiary carboxylic acid amide
- Amino acid or derivatives
- Secondary carboxylic acid amide
- Lactam
- Carboxamide group
- Secondary amine
- Azacycle
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Amine
- Organopnictogen compound
- Organic oxide
- Carbonyl group
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- 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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