Record Information |
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Version | 1.0 |
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Created at | 2021-01-05 19:19:44 UTC |
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Updated at | 2021-07-15 17:04:10 UTC |
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NP-MRD ID | NP0009759 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Divergolide A |
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Provided By | NPAtlas |
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Description | (1S,4R,7S,10Z,20S,21S)-4-ethyl-13,17-dihydroxy-7-(1-hydroxy-3-methylbut-2-en-1-yl)-10,21-dimethyl-8,24,26-trioxa-14-azatetracyclo[13.8.2.1¹,²⁰.0¹⁹,²⁵]Hexacosa-5,10,13,15,17,19(25)-hexaene-9,22-dione belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. Divergolide A is found in Streptomyces sp. It was first documented in 2011 (PMID: 21308920). Based on a literature review very few articles have been published on (1S,4R,7S,10Z,20S,21S)-4-ethyl-13,17-dihydroxy-7-(1-hydroxy-3-methylbut-2-en-1-yl)-10,21-dimethyl-8,24,26-trioxa-14-azatetracyclo[13.8.2.1¹,²⁰.0¹⁹,²⁵]Hexacosa-5,10,13,15,17,19(25)-hexaene-9,22-dione. |
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Structure | [H]OC1=C([H])C2=C3O[C@@]4(O[C@@]2([H])[C@@]([H])(C(=O)C4([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(\C([H])=C([H])/[C@]([H])(OC(=O)\C(=C([H])/C([H])([H])C(=O)N([H])C3=C1[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H] InChI=1S/C31H39NO8/c1-6-20-8-9-26(24(34)13-17(2)3)38-30(37)18(4)7-10-27(36)32-23-15-21(33)14-22-28-19(5)25(35)16-31(39-28,12-11-20)40-29(22)23/h7-9,13-15,19-20,24,26,28,33-34H,6,10-12,16H2,1-5H3,(H,32,36)/b9-8-,18-7-/t19-,20+,24+,26+,28+,31+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C31H39NO8 |
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Average Mass | 553.6520 Da |
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Monoisotopic Mass | 553.26757 Da |
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IUPAC Name | (1S,4R,5Z,7S,10Z,20S,21S)-4-ethyl-17-hydroxy-7-[(1S)-1-hydroxy-3-methylbut-2-en-1-yl]-10,21-dimethyl-8,24,26-trioxa-14-azatetracyclo[13.8.2.1^{1,20}.0^{19,25}]hexacosa-5,10,15,17,19(25)-pentaene-9,13,22-trione |
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Traditional Name | (1S,4R,5Z,7S,10Z,20S,21S)-4-ethyl-17-hydroxy-7-[(1S)-1-hydroxy-3-methylbut-2-en-1-yl]-10,21-dimethyl-8,24,26-trioxa-14-azatetracyclo[13.8.2.1^{1,20}.0^{19,25}]hexacosa-5,10,15,17,19(25)-pentaene-9,13,22-trione |
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CAS Registry Number | Not Available |
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SMILES | CC[C@@H]1CC[C@]23CC(=O)[C@@H](C)[C@H](O2)C2=CC(O)=CC(NC(=O)C\C=C(C)/C(=O)O[C@@H](\C=C/1)C(O)C=C(C)C)=C2O3 |
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InChI Identifier | InChI=1S/C31H39NO8/c1-6-20-8-9-26(24(34)13-17(2)3)38-30(37)18(4)7-10-27(36)32-23-15-21(33)14-22-28-19(5)25(35)16-31(39-28,12-11-20)40-29(22)23/h7-9,13-15,19-20,24,26,28,33-34H,6,10-12,16H2,1-5H3,(H,32,36)/b9-8-,18-7-/t19-,20+,24?,26+,28+,31+/m1/s1 |
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InChI Key | NXQKNJIQGBLGMU-QHDNJAFJSA-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 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenols |
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Sub Class | 1-hydroxy-2-unsubstituted benzenoids |
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Direct Parent | 1-hydroxy-2-unsubstituted benzenoids |
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Alternative Parents | |
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Substituents | - 1-hydroxy-2-unsubstituted benzenoid
- Ketal
- Oxane
- Cyclic carboximidic acid
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Cyclic ketone
- Secondary alcohol
- Lactone
- Ketone
- Carboxylic acid ester
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Acetal
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Alcohol
- 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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