Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 22:12:21 UTC |
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Updated at | 2022-09-09 22:12:22 UTC |
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NP-MRD ID | NP0291202 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 7,8-dihydroxy-6-methoxy-1-pentyl-1,4-dihydro-2-benzopyran-3-one |
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Description | Rac-Cytosporone S belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position. It was first documented in 2022 (PMID: 36115675). Based on a literature review a significant number of articles have been published on Rac-Cytosporone S (PMID: 36115654) (PMID: 36115579) (PMID: 36115559) (PMID: 36115623) (PMID: 36115592) (PMID: 36115573). |
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Structure | CCCCCC1OC(=O)CC2=CC(OC)=C(O)C(O)=C12 InChI=1S/C15H20O5/c1-3-4-5-6-10-13-9(8-12(16)20-10)7-11(19-2)14(17)15(13)18/h7,10,17-18H,3-6,8H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C15H20O5 |
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Average Mass | 280.3200 Da |
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Monoisotopic Mass | 280.13107 Da |
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IUPAC Name | 7,8-dihydroxy-6-methoxy-1-pentyl-3,4-dihydro-1H-2-benzopyran-3-one |
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Traditional Name | 7,8-dihydroxy-6-methoxy-1-pentyl-1,4-dihydro-2-benzopyran-3-one |
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CAS Registry Number | Not Available |
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SMILES | CCCCCC1OC(=O)CC2=CC(OC)=C(O)C(O)=C12 |
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InChI Identifier | InChI=1S/C15H20O5/c1-3-4-5-6-10-13-9(8-12(16)20-10)7-11(19-2)14(17)15(13)18/h7,10,17-18H,3-6,8H2,1-2H3 |
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InChI Key | KIRBQTOWFFOBNA-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, 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 |
| 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 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzopyrans |
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Sub Class | 2-benzopyrans |
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Direct Parent | 2-benzopyrans |
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Alternative Parents | |
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Substituents | - 2-benzopyran
- Anisole
- Phenol ether
- 1-hydroxy-4-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Benzenoid
- Carboxylic acid ester
- Lactone
- Carboxylic acid derivative
- Ether
- Oxacycle
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- Carbonyl group
- Organooxygen 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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General References | - Zhu Y, Akhtar MU, Li B, Chou S, Shao C, Li J, Shan A: The design of cell-selective tryptophan and arginine-rich antimicrobial peptides by introducing hydrophilic uncharged residues. Acta Biomater. 2022 Sep 14. pii: S1742-7061(22)00590-6. doi: 10.1016/j.actbio.2022.09.028. [PubMed:36115654 ]
- Modarresi S, Seens H, Hussain U, Fraser J, Boudreau J, MacDermid J: What are the mental health changes associated with the COVID-19 pandemic in people with medical conditions? An international survey. BMJ Open. 2022 Sep 17;12(9):e060995. doi: 10.1136/bmjopen-2022-060995. [PubMed:36115675 ]
- Sabur H, Baykara M: A commentary on Hamanaka, T., Chin, S., Shinmei, Y., Sakurai, T., Tanito, M., Kijima, R., Tsutsui, A., Ueno, Y., Ishida, N., Ueda, T., Kumasaka, T. (2022) Histological analysis of trabeculotomy- An investigation on the intraocular pressure lowering mechanism. Exp. Eye Res. 219:109079. https://doi.org/10.1016/j.exer.2022.109079. Exp Eye Res. 2022 Nov;224:109246. doi: 10.1016/j.exer.2022.109246. Epub 2022 Sep 15. [PubMed:36115579 ]
- Brenes-Alvarado A, Soto-Montero J, Farias-da-Silva FF, Benine-Warlet J, Ribeiro AF, Groppo FC, Steiner-Oliveira C: Does potassium iodide help in the microbial reduction of oral microcosm biofilms after photodynamic therapy with methylene blue and red laser? Photodiagnosis Photodyn Ther. 2022 Dec;40:103123. doi: 10.1016/j.pdpdt.2022.103123. Epub 2022 Sep 14. [PubMed:36115559 ]
- Sena C, Ohene-Adjei M, Deng S, Patibandla N, May B, de Ferranti SD, Starc TJ, Thaker VV: Lack of Age-Appropriate Reference Intervals Causing Potentially Missed Alerts in Clinical Reports of Dyslipidemia. J Pediatr. 2023 Jan;252:208-212.e3. doi: 10.1016/j.jpeds.2022.08.017. Epub 2022 Sep 15. [PubMed:36115623 ]
- Frank DS, Nie H, Chandra A, Coelho A, Dalton C, Dvorak H, Elkhabaz A, Fahy M, Ormes J, Parker A, Punia A, Rowe J, Schenck L, Smith D, Strotman NA, Wang M, Wareham L: High Bulk-Density Amorphous Dispersions to Enable Direct Compression of Reduced Tablet Size Amorphous Dosage Units. J Pharm Sci. 2023 Aug;112(8):2037-2045. doi: 10.1016/j.xphs.2022.09.007. Epub 2022 Sep 14. [PubMed:36115592 ]
- Vervullens S, Meert L, Baert I, Smeets RJEM, Verdonk P, Rahusen F, Meeus M: Prehabilitation before total knee arthroplasty: A systematic review on the use and efficacy of stratified care. Ann Phys Rehabil Med. 2023 May;66(4):101705. doi: 10.1016/j.rehab.2022.101705. Epub 2022 Dec 5. [PubMed:36115573 ]
- Nindorera F, Nduwimana I, Sinzakaraye A, Havyarimana E, Bleyenheuft Y, Thonnard JL, Kossi O: Effect of mixed and collective physical activity in chronic stroke rehabilitation: A randomized cross-over trial in low-income settings. Ann Phys Rehabil Med. 2023 May;66(4):101704. doi: 10.1016/j.rehab.2022.101704. Epub 2022 Dec 2. [PubMed:36115574 ]
- Sorek S, Miller A, Griepp D, Moawad S, Zanzerkia R, Rahme R: Skull Reconstruction Using a Custom-Made, Three-Dimensional-Printed, Hydroxyapatite-Titanium Cranioplasty Implant: Largest Single-Center U.S. Experience. World Neurosurg. 2022 Nov;167:e1387-e1394. doi: 10.1016/j.wneu.2022.09.050. Epub 2022 Sep 14. [PubMed:36115561 ]
- Rankins EM, Salem K, Manso Filho HC, Malinowski K, McKeever KH: Effect of Clenbuterol on Muscle Activity During Exercise in Standardbred Horses. J Equine Vet Sci. 2022 Nov;118:104126. doi: 10.1016/j.jevs.2022.104126. Epub 2022 Sep 15. [PubMed:36115549 ]
- LOTUS database [Link]
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