Record Information |
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Version | 1.0 |
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Created at | 2022-09-06 02:16:49 UTC |
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Updated at | 2022-09-06 02:16:49 UTC |
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NP-MRD ID | NP0224026 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl 4-hydroxy-3-[(3e)-3-(methoxymethylidene)-2-oxoindol-1-yl]benzoate |
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Description | Costinone B belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated. methyl 4-hydroxy-3-[(3e)-3-(methoxymethylidene)-2-oxoindol-1-yl]benzoate is found in Isatis costata. It was first documented in 2022 (PMID: 36075636). Based on a literature review a significant number of articles have been published on Costinone B (PMID: 36075614) (PMID: 36075610) (PMID: 36075538) (PMID: 36075481). |
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Structure | CO\C=C1\C(=O)N(C2=CC=CC=C12)C1=CC(=CC=C1O)C(=O)OC InChI=1S/C18H15NO5/c1-23-10-13-12-5-3-4-6-14(12)19(17(13)21)15-9-11(18(22)24-2)7-8-16(15)20/h3-10,20H,1-2H3/b13-10+ |
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Synonyms | Not Available |
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Chemical Formula | C18H15NO5 |
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Average Mass | 325.3200 Da |
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Monoisotopic Mass | 325.09502 Da |
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IUPAC Name | methyl 4-hydroxy-3-[(3E)-3-(methoxymethylidene)-2-oxo-2,3-dihydro-1H-indol-1-yl]benzoate |
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Traditional Name | methyl 4-hydroxy-3-[(3E)-3-(methoxymethylidene)-2-oxoindol-1-yl]benzoate |
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CAS Registry Number | Not Available |
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SMILES | CO\C=C1\C(=O)N(C2=CC=CC=C12)C1=CC(=CC=C1O)C(=O)OC |
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InChI Identifier | InChI=1S/C18H15NO5/c1-23-10-13-12-5-3-4-6-14(12)19(17(13)21)15-9-11(18(22)24-2)7-8-16(15)20/h3-10,20H,1-2H3/b13-10+ |
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InChI Key | BOKWTIBYYIPGGY-JLHYYAGUSA-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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated. |
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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 | Benzoic acids and derivatives |
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Direct Parent | Acylaminobenzoic acid and derivatives |
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Alternative Parents | |
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Substituents | - Acylaminobenzoic acid or derivatives
- P-hydroxybenzoic acid alkyl ester
- P-hydroxybenzoic acid ester
- Benzoate ester
- Indole or derivatives
- Benzoyl
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Tertiary carboxylic acid amide
- Methyl ester
- Vinylogous ester
- Carboxamide group
- Carboxylic acid ester
- Lactam
- Carboxylic acid derivative
- Azacycle
- Organoheterocyclic compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Organic oxide
- Organic nitrogen compound
- Carbonyl group
- Hydrocarbon derivative
- 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 | - Pugliese NR, Balletti A, Armenia S, De Biase N, Faita F, Mengozzi A, Paneni F, Ruschitzka F, Virdis A, Ghiadoni L, Taddei S, Williams B, Antonini-Canterin F, Masi S: Ventricular-Arterial Coupling Derived From Proximal Aortic Stiffness and Aerobic Capacity Across the Heart Failure Spectrum. JACC Cardiovasc Imaging. 2022 Sep;15(9):1545-1559. doi: 10.1016/j.jcmg.2022.03.024. Epub 2022 May 11. [PubMed:36075614 ]
- Cerutti A, Filipska M, Fa XM, Tacho-Pinot R: Impact of the mucosal milieu on antibody responses to allergens. J Allergy Clin Immunol. 2022 Sep;150(3):503-512. doi: 10.1016/j.jaci.2022.07.007. [PubMed:36075636 ]
- Qi B, Hariri A, Nezhad R, Fu L, Li Y, Jin Z, Yim W, He T, Cheng Y, Zhou J, Jokerst JV: A miniaturized ultrasound transducer for monitoring full-mouth oral health: a preliminary study. Dentomaxillofac Radiol. 2022 Sep 8:20220220. doi: 10.1259/dmfr.20220220. [PubMed:36075610 ]
- Gronbeck C, Grant-Kels JM, Lu J, Feng H: Increased Utilization of Teledermatology Among Medicare Part B Beneficiaries During the Covid-19 Pandemic. Clin Dermatol. 2022 Sep 5. pii: S0738-081X(22)00120-1. doi: 10.1016/j.clindermatol.2022.09.004. [PubMed:36075538 ]
- Murray J, Bauer A, Loret de Mola C, Martins RC, Blumenberg C, Esposti MD, Stein A, Barros FC, Hallal PC, Silveira MF, Bertoldi AD, Domingues MR: Child and Maternal Mental Health Before and During the COVID-19 Pandemic: Longitudinal Social Inequalities in a Brazilian Birth Cohort. J Am Acad Child Adolesc Psychiatry. 2022 Sep 1. pii: S0890-8567(22)01323-5. doi: 10.1016/j.jaac.2022.07.832. [PubMed:36075481 ]
- LOTUS database [Link]
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