Record Information |
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Version | 1.0 |
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Created at | 2021-01-06 08:38:37 UTC |
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Updated at | 2021-07-15 17:42:08 UTC |
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NP-MRD ID | NP0023581 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | δ-Indomycinone |
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Provided By | NPAtlas |
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Description | 2-(2,5-Dihydroxyhexan-2-yl)-11-hydroxy-5-methyl-7,12-dihydro-4H-1-oxatetraphene-4,7,12-trione belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. δ-Indomycinone is found in Streptomyces sp. It was first documented in 1997 (PMID: 9402994). Based on a literature review very few articles have been published on 2-(2,5-dihydroxyhexan-2-yl)-11-hydroxy-5-methyl-7,12-dihydro-4H-1-oxatetraphene-4,7,12-trione. |
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Structure | [H]OC1=C2C(=O)C3=C(C([H])=C(C4=C3OC(=C([H])C4=O)[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[H])C([H])([H])[H])C(=O)C2=C([H])C([H])=C1[H] InChI=1S/C24H22O7/c1-11-9-14-20(22(29)19-13(21(14)28)5-4-6-15(19)26)23-18(11)16(27)10-17(31-23)24(3,30)8-7-12(2)25/h4-6,9-10,12,25-26,30H,7-8H2,1-3H3/t12-,24+/m1/s1 |
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Synonyms | Value | Source |
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Δ-indomycinone | Generator |
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Chemical Formula | C24H22O7 |
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Average Mass | 422.4330 Da |
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Monoisotopic Mass | 422.13655 Da |
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IUPAC Name | 2-[(2S,5R)-2,5-dihydroxyhexan-2-yl]-11-hydroxy-5-methyl-7,12-dihydro-4H-1-oxatetraphene-4,7,12-trione |
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Traditional Name | 2-[(2S,5R)-2,5-dihydroxyhexan-2-yl]-11-hydroxy-5-methyl-1-oxatetraphene-4,7,12-trione |
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CAS Registry Number | Not Available |
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SMILES | CC(O)CCC(C)(O)C1=CC(=O)C2=C(C)C=C3C(=O)C4=C(C(O)=CC=C4)C(=O)C3=C2O1 |
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InChI Identifier | InChI=1S/C24H22O7/c1-11-9-14-20(22(29)19-13(21(14)28)5-4-6-15(19)26)23-18(11)16(27)10-17(31-23)24(3,30)8-7-12(2)25/h4-6,9-10,12,25-26,30H,7-8H2,1-3H3 |
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InChI Key | COXIHEKDXQWYGL-UHFFFAOYSA-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 anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Anthracenes |
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Sub Class | Anthraquinones |
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Direct Parent | Anthraquinones |
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Alternative Parents | |
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Substituents | - 9,10-anthraquinone
- Anthraquinone
- Naphthopyranone
- Naphthopyran
- Chromone
- Benzopyran
- 1-benzopyran
- Aryl ketone
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Pyranone
- Pyran
- Heteroaromatic compound
- Vinylogous acid
- Tertiary alcohol
- Ketone
- Secondary alcohol
- Organoheterocyclic compound
- Oxacycle
- Aromatic alcohol
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organic oxygen 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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