| Record Information |
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| Version | 2.0 |
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| Created at | 2020-12-09 00:53:13 UTC |
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| Updated at | 2021-07-15 16:47:10 UTC |
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| NP-MRD ID | NP0003712 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Asukamycin A-II |
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| Provided By | NPAtlas |
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| Description | (2E,4E,6E)-7-[(1S,6R)-3-{[(2E,4E,6E)-7-cyclohexyl-1-hydroxyhepta-2,4,6-trien-1-ylidene]amino}-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]-N-(2-hydroxy-5-oxocyclopent-1-en-1-yl)hepta-2,4,6-trienimidic acid belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. Asukamycin A-II is found in Streptomyces and Streptomyces nodosus subsp. asukaensis. Asukamycin A-II was first documented in 2001 (PMID: 11426658). Based on a literature review very few articles have been published on (2E,4E,6E)-7-[(1S,6R)-3-{[(2E,4E,6E)-7-cyclohexyl-1-hydroxyhepta-2,4,6-trien-1-ylidene]amino}-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]-N-(2-hydroxy-5-oxocyclopent-1-en-1-yl)hepta-2,4,6-trienimidic acid. |
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| Structure | [H]OC1=C(N([H])C(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])[C@]2(O[H])C([H])=C(N([H])C(=O)C(\[H])=C(/[H])\C(\[H])=C(\[H])\C(\[H])=C(/[H])C3([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C3([H])[H])C(=O)C([H])([H])[C@@]2([H])O[H])C(=O)C([H])([H])C1([H])[H] InChI=1S/C31H36N2O7/c34-24-17-18-25(35)30(24)33-29(39)16-10-3-4-11-19-31(40)21-23(26(36)20-27(31)37)32-28(38)15-9-2-1-6-12-22-13-7-5-8-14-22/h1-4,6,9-12,15-16,19,21-22,27,34,37,40H,5,7-8,13-14,17-18,20H2,(H,32,38)(H,33,39)/b2-1-,4-3+,12-6+,15-9+,16-10+,19-11+/t27-,31+/m1/s1 |
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| Synonyms | | Value | Source |
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| (2E,4E,6E)-7-[(1S,6R)-3-{[(2E,4E,6E)-7-cyclohexyl-1-hydroxyhepta-2,4,6-trien-1-ylidene]amino}-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]-N-(2-hydroxy-5-oxocyclopent-1-en-1-yl)hepta-2,4,6-trienimidate | Generator |
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| Chemical Formula | C31H36N2O7 |
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| Average Mass | 548.6360 Da |
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| Monoisotopic Mass | 548.25225 Da |
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| IUPAC Name | (2E,4E,6E)-7-[(1S,6R)-3-[(2E,4E,6E)-7-cyclohexylhepta-2,4,6-trienamido]-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]-N-(2-hydroxy-5-oxocyclopent-1-en-1-yl)hepta-2,4,6-trienamide |
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| Traditional Name | (2E,4E,6E)-7-[(1S,6R)-3-[(2E,4E,6E)-7-cyclohexylhepta-2,4,6-trienamido]-1,6-dihydroxy-4-oxocyclohex-2-en-1-yl]-N-(2-hydroxy-5-oxocyclopent-1-en-1-yl)hepta-2,4,6-trienamide |
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| CAS Registry Number | Not Available |
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| SMILES | O[C@@H]1CC(=O)C(NC(=O)\C=C\C=C\C=C\C2CCCCC2)=C[C@@]1(O)\C=C\C=C\C=C\C(=O)NC1=C(O)CCC1=O |
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| InChI Identifier | InChI=1S/C31H36N2O7/c34-24-17-18-25(35)30(24)33-29(39)16-10-3-4-11-19-31(40)21-23(26(36)20-27(31)37)32-28(38)15-9-2-1-6-12-22-13-7-5-8-14-22/h1-4,6,9-12,15-16,19,21-22,27,34,37,40H,5,7-8,13-14,17-18,20H2,(H,32,38)(H,33,39)/b2-1+,4-3+,12-6+,15-9+,16-10+,19-11+/t27-,31+/m1/s1 |
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| InChI Key | WGUBGLKEDHADPC-ADTJGLPNSA-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 cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organooxygen compounds |
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| Sub Class | Carbonyl compounds |
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| Direct Parent | Cyclohexenones |
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| Alternative Parents | |
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| Substituents | - Cyclohexenone
- N-acyl-amine
- Vinylogous acid
- Tertiary alcohol
- Secondary carboxylic acid amide
- Secondary alcohol
- Carboxamide group
- 1,2-diol
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxide
- Hydrocarbon derivative
- Organonitrogen compound
- Alcohol
- Aliphatic homomonocyclic compound
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| Molecular Framework | Aliphatic homomonocyclic 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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