Record Information |
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Version | 2.0 |
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Created at | 2023-12-21 12:02:55 UTC |
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Updated at | 2024-09-03 04:18:40 UTC |
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NP-MRD ID | NP0332276 |
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Natural Product DOI | https://doi.org/10.57994/1471 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Compound 13b |
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Description | It was first documented in 2021 (PMID: 34754217). Based on a literature review a significant number of articles have been published on Compound 13b (PMID: 35820350) (PMID: 35550978) (PMID: 35101252) (PMID: 34641337). |
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Structure | [H][C@@]1(CO[C@@H](C2=CC(OC)=C(OC)C=C2)[C@]1([H])COC(C)=O)[C@H](OC(=O)[C@@H](OC)C1=CC=CC=C1)C1=CC=C(OC)C(OC)=C1 InChI=1S/C33H38O10/c1-20(34)41-18-24-25(19-42-30(24)22-12-14-26(36-2)28(16-22)38-4)31(23-13-15-27(37-3)29(17-23)39-5)43-33(35)32(40-6)21-10-8-7-9-11-21/h7-17,24-25,30-32H,18-19H2,1-6H3/t24-,25+,30+,31-,32+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C33H38O10 |
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Average Mass | 594.6570 Da |
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Monoisotopic Mass | 594.24650 Da |
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IUPAC Name | (S)-[(3R,4S,5R)-4-[(acetyloxy)methyl]-5-(3,4-dimethoxyphenyl)oxolan-3-yl](3,4-dimethoxyphenyl)methyl (2S)-2-methoxy-2-phenylacetate |
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Traditional Name | (S)-[(3R,4S,5R)-4-[(acetyloxy)methyl]-5-(3,4-dimethoxyphenyl)oxolan-3-yl](3,4-dimethoxyphenyl)methyl (2S)-2-methoxy-2-phenylacetate |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@]1(CO[C@@H](C2=CC(OC)=C(OC)C=C2)[C@]1([H])COC(C)=O)[C@H](OC(=O)[C@@H](OC)C1=CC=CC=C1)C1=CC=C(OC)C(OC)=C1 |
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InChI Identifier | InChI=1S/C33H38O10/c1-20(34)41-18-24-25(19-42-30(24)22-12-14-26(36-2)28(16-22)38-4)31(23-13-15-27(37-3)29(17-23)39-5)43-33(35)32(40-6)21-10-8-7-9-11-21/h7-17,24-25,30-32H,18-19H2,1-6H3/t24-,25+,30+,31-,32+/m1/s1 |
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InChI Key | GAAGPAPKKCIDKB-KGOWHPHGSA-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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COSY NMR | [1H, 1H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental) | halkiku@keio.jp | Keio University | Haruhisa Kikuchi | 2024-05-14 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, experimental) | halkiku@keio.jp | Keio University | Haruhisa Kikuchi | 2024-05-14 | View Spectrum |
| Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| 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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Classification | Not classified |
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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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External Links |
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HMDB ID | Not Available |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FoodDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | Not Available |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | Not Available |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Good Scents ID | Not Available |
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References |
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General References | - Wang Y, Wu P, Liu F, Chen J, Xue J, Qin Y, Chen F, Wang S, Ji L: Design, synthesis, and biological evaluation of membrane-active honokiol derivatives as potent antibacterial agents. Eur J Med Chem. 2022 Oct 5;240:114593. doi: 10.1016/j.ejmech.2022.114593. Epub 2022 Jul 8. [PubMed:35820350 ]
- Liang H, Wang W, Zhu F, Chen S, Liu D, Sheng C: Discovery of novel bis-evodiamine derivatives with potent antitumor activity. Bioorg Med Chem. 2022 Jul 1;65:116793. doi: 10.1016/j.bmc.2022.116793. Epub 2022 May 6. [PubMed:35550978 ]
- Chen BR, Gao CL, Liu J, Guo YW, Jiang JL, Pang T, Li XW: Diversity-oriented synthesis of marine sponge derived hyrtioreticulins and their anti-inflammatory activities. Chin J Nat Med. 2022 Jan;20(1):74-80. doi: 10.1016/S1875-5364(22)60155-9. [PubMed:35101252 ]
- Szandruk-Bender M, Merwid-Lad A, Wiatrak B, Danielewski M, Dzimira S, Szkudlarek D, Szczukowski L, Swiatek P, Szelag A: Novel 1,3,4-Oxadiazole Derivatives of Pyrrolo[3,4-d]Pyridazinone Exert Anti-Inflammatory Activity without Acute Gastrotoxicity in the Carrageenan-Induced Rat Paw Edema Test. J Inflamm Res. 2021 Nov 2;14:5739-5756. doi: 10.2147/JIR.S330614. eCollection 2021. [PubMed:34754217 ]
- Ghosh AK, Shahabi D, Yadav M, Kovela S, Anson BJ, Lendy EK, Bonham C, Sirohi D, Brito-Sierra CA, Hattori SI, Kuhn R, Mitsuya H, Mesecar AD: Chloropyridinyl Esters of Nonsteroidal Anti-Inflammatory Agents and Related Derivatives as Potent SARS-CoV-2 3CL Protease Inhibitors. Molecules. 2021 Sep 24;26(19):5782. doi: 10.3390/molecules26195782. [PubMed:34641337 ]
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