| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 06:14:50 UTC |
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| Updated at | 2022-04-28 06:14:50 UTC |
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| NP-MRD ID | NP0061460 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | LK 6A |
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| Description | Lymphostin, also known as LK 6A, belongs to the class of organic compounds known as aminoquinolines and derivatives. These are organic compounds containing an amino group attached to a quinoline ring system. Lymphostin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. LK 6A was first documented in 2006 (PMID: 16900486). Based on a literature review a small amount of articles have been published on lymphostin (PMID: 21815669) (PMID: 27866908). |
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| Structure | CO\C=C\C(=O)C1=NC2=C(NC(C)=O)C=C(N)C3=C2C(C=N3)=C1 InChI=1S/C16H14N4O3/c1-8(21)19-12-6-10(17)15-14-9(7-18-15)5-11(20-16(12)14)13(22)3-4-23-2/h3-7H,17H2,1-2H3,(H,19,21)/b4-3+ |
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| Synonyms | | Value | Source |
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| LK 6a | ChEBI | | LK6-a | ChEBI |
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| Chemical Formula | C16H14N4O3 |
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| Average Mass | 310.3130 Da |
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| Monoisotopic Mass | 310.10659 Da |
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| IUPAC Name | N-{11-amino-6-[(2E)-3-methoxyprop-2-enoyl]-2,7-diazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),2,4,6,8,10-hexaen-9-yl}acetamide |
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| Traditional Name | N-{11-amino-6-[(2E)-3-methoxyprop-2-enoyl]-2,7-diazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),2,4,6,8,10-hexaen-9-yl}acetamide |
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| CAS Registry Number | Not Available |
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| SMILES | CO\C=C\C(=O)C1=NC2=C(NC(C)=O)C=C(N)C3=C2C(C=N3)=C1 |
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| InChI Identifier | InChI=1S/C16H14N4O3/c1-8(21)19-12-6-10(17)15-14-9(7-18-15)5-11(20-16(12)14)13(22)3-4-23-2/h3-7H,17H2,1-2H3,(H,19,21)/b4-3+ |
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| InChI Key | HQPIKMNKCMXJQC-ONEGZZNKSA-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 | Not Available |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as aminoquinolines and derivatives. These are organic compounds containing an amino group attached to a quinoline ring system. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Quinolines and derivatives |
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| Sub Class | Aminoquinolines and derivatives |
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| Direct Parent | Aminoquinolines and derivatives |
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| Alternative Parents | |
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| Substituents | - Aminoquinoline
- Indole or derivatives
- N-acetylarylamine
- N-arylamide
- Aryl ketone
- Pyridine
- Benzenoid
- Acryloyl-group
- Enone
- Heteroaromatic compound
- Alpha,beta-unsaturated ketone
- Vinylogous ester
- Acetamide
- Amino acid or derivatives
- Secondary carboxylic acid amide
- Carboxamide group
- Ketone
- Azacycle
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Carboxylic acid derivative
- Carbonyl group
- Organic oxygen compound
- Imine
- Amine
- Organonitrogen compound
- Organooxygen compound
- Primary amine
- Organic oxide
- Hydrocarbon derivative
- Organic nitrogen 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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