Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 17:14:21 UTC |
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Updated at | 2022-09-07 17:14:21 UTC |
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NP-MRD ID | NP0253382 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | [(3s)-6-[(3s)-3-(carboxymethyl)-9-hydroxy-7,10-dimethoxy-1-oxo-3h,4h-naphtho[2,3-c]pyran-6-yl]-9-hydroxy-7,10-dimethoxy-1-oxo-3h,4h-naphtho[2,3-c]pyran-3-yl]acetic acid |
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Description | 2-[(3S)-6-[(3S)-3-(carboxymethyl)-9-hydroxy-7,10-dimethoxy-1-oxo-1H,3H,4H-naphtho[2,3-c]pyran-6-yl]-9-hydroxy-7,10-dimethoxy-1-oxo-1H,3H,4H-naphtho[2,3-c]pyran-3-yl]acetic acid belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system. [(3s)-6-[(3s)-3-(carboxymethyl)-9-hydroxy-7,10-dimethoxy-1-oxo-3h,4h-naphtho[2,3-c]pyran-6-yl]-9-hydroxy-7,10-dimethoxy-1-oxo-3h,4h-naphtho[2,3-c]pyran-3-yl]acetic acid is found in Mycosphaerella asteroma. It was first documented in 2022 (PMID: 36130844). Based on a literature review a significant number of articles have been published on 2-[(3S)-6-[(3S)-3-(carboxymethyl)-9-hydroxy-7,10-dimethoxy-1-oxo-1H,3H,4H-naphtho[2,3-c]pyran-6-yl]-9-hydroxy-7,10-dimethoxy-1-oxo-1H,3H,4H-naphtho[2,3-c]pyran-3-yl]acetic acid (PMID: 36130843) (PMID: 36130842) (PMID: 36130841) (PMID: 36130840). |
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Structure | COC1=CC(O)=C2C(OC)=C3C(=O)O[C@H](CC(O)=O)CC3=CC2=C1C1=C2C=C3C[C@@H](CC(O)=O)OC(=O)C3=C(OC)C2=C(O)C=C1OC InChI=1S/C34H30O14/c1-43-21-11-19(35)27-17(7-13-5-15(9-23(37)38)47-33(41)25(13)31(27)45-3)29(21)30-18-8-14-6-16(10-24(39)40)48-34(42)26(14)32(46-4)28(18)20(36)12-22(30)44-2/h7-8,11-12,15-16,35-36H,5-6,9-10H2,1-4H3,(H,37,38)(H,39,40)/t15-,16-/m0/s1 |
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Synonyms | Value | Source |
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2-[(3S)-6-[(3S)-3-(Carboxymethyl)-9-hydroxy-7,10-dimethoxy-1-oxo-1H,3H,4H-naphtho[2,3-c]pyran-6-yl]-9-hydroxy-7,10-dimethoxy-1-oxo-1H,3H,4H-naphtho[2,3-c]pyran-3-yl]acetate | Generator |
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Chemical Formula | C34H30O14 |
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Average Mass | 662.6000 Da |
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Monoisotopic Mass | 662.16356 Da |
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IUPAC Name | Not Available |
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Traditional Name | Not Available |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(O)=C2C(OC)=C3C(=O)O[C@H](CC(O)=O)CC3=CC2=C1C1=C2C=C3C[C@@H](CC(O)=O)OC(=O)C3=C(OC)C2=C(O)C=C1OC |
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InChI Identifier | InChI=1S/C34H30O14/c1-43-21-11-19(35)27-17(7-13-5-15(9-23(37)38)47-33(41)25(13)31(27)45-3)29(21)30-18-8-14-6-16(10-24(39)40)48-34(42)26(14)32(46-4)28(18)20(36)12-22(30)44-2/h7-8,11-12,15-16,35-36H,5-6,9-10H2,1-4H3,(H,37,38)(H,39,40)/t15-,16-/m0/s1 |
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InChI Key | RRCPHHKIKLBMFE-HOTGVXAUSA-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 naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Naphthopyrans |
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Sub Class | Naphthopyranones |
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Direct Parent | Naphthopyranones |
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Alternative Parents | |
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Substituents | - Naphthopyranone
- Biphenol
- Tetracarboxylic acid or derivatives
- 1-naphthol
- Benzopyran
- Isochromane
- Naphthalene
- 2-benzopyran
- Anisole
- Pyranone
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Pyran
- Benzenoid
- Lactone
- Carboxylic acid ester
- Oxacycle
- Carboxylic acid derivative
- Ether
- Carboxylic acid
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- Organic oxide
- 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 | - Cani I, Righini M, Cenni P, Foschi M: Teaching NeuroImage: Partially Reversible Widespread Leukoencephalopathy Associated With Atypical Hemolytic Uremic Syndrome. Neurology. 2022 Sep 21. pii: WNL.0000000000201378. doi: 10.1212/WNL.0000000000201378. [PubMed:36130844 ]
- Sasaki R, Morimoto S, Ozawa F, Okano H, Yoshida M, Ishiura H, Tsuji S, Kuzuhara S, Kokubo Y: APOE Alleles With Tau and Abeta Pathology In Patients With Amyotrophic Lateral Sclerosis and Parkinsonism-Dementia Complex in the Kii Peninsula. Neurology. 2022 Sep 21. pii: WNL.0000000000201156. doi: 10.1212/WNL.0000000000201156. [PubMed:36130843 ]
- Zhang Z, Wang M, Gill D, Liu X: Genetically Predicted Smoking and Alcohol Consumption and Functional Outcome After Ischemic Stroke. Neurology. 2022 Sep 21. pii: WNL.0000000000201291. doi: 10.1212/WNL.0000000000201291. [PubMed:36130842 ]
- Khamis S, Mitakidou MR, Champion M, Goyal S, Jones RL, Siddiqui A, Sabanathan S, Hedderly T, Lin JP, Jungbluth H, Papandreou A: Clinical Reasoning: A Teenage Girl With Progressive Hyperkinetic Movements, Seizures, and Encephalopathy. Neurology. 2022 Sep 21. pii: WNL.0000000000201385. doi: 10.1212/WNL.0000000000201385. [PubMed:36130841 ]
- Rosenberg A, Ohlund-Wistbacka U, Hall A, Bonnard A, Hagman G, Ryden M, Thunborg C, Wiggenraad F, Sandebring-Matton A, Solomon A, Kivipelto M: beta-Amyloid, Tau, Neurodegeneration Classification and Eligibility for Anti-amyloid Treatment in a Memory Clinic Population. Neurology. 2022 Sep 21. pii: WNL.0000000000201043. doi: 10.1212/WNL.0000000000201043. [PubMed:36130840 ]
- LOTUS database [Link]
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