Record Information |
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Version | 2.0 |
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Created at | 2022-09-11 03:08:09 UTC |
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Updated at | 2024-09-03 04:19:16 UTC |
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NP-MRD ID | NP0308943 |
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Natural Product DOI | https://doi.org/10.57994/1689 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | sorbicillin |
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Description | Sorbicillin belongs to the class of organic compounds known as xylenols. These are aromatic compounds that contain a xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups, and at least one hydroxyl group. sorbicillin is found in Huperzia serrata, Penicillium terrestre, Streptomyces olivaceus and Trichoderma longibrachiatum. sorbicillin was first documented in 2024 (PMID: 38286315). Based on a literature review very few articles have been published on Sorbicillin. |
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Structure | C\C=C\C=C\C(=O)C1=CC(C)=C(O)C(C)=C1O InChI=1S/C14H16O3/c1-4-5-6-7-12(15)11-8-9(2)13(16)10(3)14(11)17/h4-8,16-17H,1-3H3/b5-4+,7-6+ |
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Synonyms | Value | Source |
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(2E,4E)-1-(2,4-Dihydroxy-3,5-dimethylphenyl)-2,4-hexadien-1-one | MeSH | 3-Hydroxy-2,4-dimethyl-6-(1-oxo-hexa-2,4-dienyl)phenol | MeSH |
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Chemical Formula | C14H16O3 |
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Average Mass | 232.2790 Da |
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Monoisotopic Mass | 232.10994 Da |
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IUPAC Name | (2E,4E)-1-(2,4-dihydroxy-3,5-dimethylphenyl)hexa-2,4-dien-1-one |
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Traditional Name | (2E,4E)-1-(2,4-dihydroxy-3,5-dimethylphenyl)hexa-2,4-dien-1-one |
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CAS Registry Number | Not Available |
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SMILES | C\C=C\C=C\C(=O)C1=CC(C)=C(O)C(C)=C1O |
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InChI Identifier | InChI=1S/C14H16O3/c1-4-5-6-7-12(15)11-8-9(2)13(16)10(3)14(11)17/h4-8,16-17H,1-3H3/b5-4+,7-6+ |
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InChI Key | RKKPUBAAIGFXOG-YTXTXJHMSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, experimental) | 545103346@qq.com | Nanjing University of Chinese Medicine | Ying Zhang | 2024-05-02 | View Spectrum |
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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, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, 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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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as xylenols. These are aromatic compounds that contain a xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups, and at least one hydroxyl group. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Xylenes |
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Direct Parent | Xylenols |
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Alternative Parents | |
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Substituents | - Xylenol
- Benzoyl
- M-xylene
- Aryl ketone
- Resorcinol
- P-cresol
- O-cresol
- Phenol
- Acryloyl-group
- Enone
- Vinylogous acid
- Alpha,beta-unsaturated ketone
- Ketone
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic 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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