Record Information |
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Version | 2.0 |
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Created at | 2023-12-21 12:01:52 UTC |
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Updated at | 2024-09-03 04:18:39 UTC |
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NP-MRD ID | NP0332271 |
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Natural Product DOI | https://doi.org/10.57994/1466 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | Compound 12 |
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Description | Compound 12 belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Compound 12 was first documented in 2024 (PMID: 39299178). Based on a literature review a small amount of articles have been published on Compound 12 (PMID: 39273546) (PMID: 39264267) (PMID: 39261284) (PMID: 39247506). |
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Structure | [H][C@]12CO[C@@H](C3=CC(OC)=C(OC)C=C3)[C@]1([H])CC(=O)O[C@@H]2C1=CC=C(OC)C(OC)=C1 InChI=1S/C23H26O7/c1-25-17-7-5-13(9-19(17)27-3)22-15-11-21(24)30-23(16(15)12-29-22)14-6-8-18(26-2)20(10-14)28-4/h5-10,15-16,22-23H,11-12H2,1-4H3/t15-,16+,22+,23-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C23H26O7 |
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Average Mass | 414.4540 Da |
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Monoisotopic Mass | 414.16785 Da |
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IUPAC Name | (1R,3aR,4S,7aR)-1,4-bis(3,4-dimethoxyphenyl)-hexahydro-1H-furo[3,4-c]pyran-6-one |
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Traditional Name | (1R,3aR,4S,7aR)-1,4-bis(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]pyran-6-one |
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CAS Registry Number | Not Available |
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SMILES | [H][C@]12CO[C@@H](C3=CC(OC)=C(OC)C=C3)[C@]1([H])CC(=O)O[C@@H]2C1=CC=C(OC)C(OC)=C1 |
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InChI Identifier | InChI=1S/C23H26O7/c1-25-17-7-5-13(9-19(17)27-3)22-15-11-21(24)30-23(16(15)12-29-22)14-6-8-18(26-2)20(10-14)28-4/h5-10,15-16,22-23H,11-12H2,1-4H3/t15-,16+,22+,23-/m1/s1 |
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InChI Key | ZKZWIJKCIKFITF-JFOHNERASA-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, 600 MHz, CDCL3, experimental) | halkiku@keio.jp | Keio University | Haruhisa Kikuchi | 2024-05-14 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, CDCL3, experimental) | halkiku@keio.jp | Keio University | Haruhisa Kikuchi | 2024-05-14 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental) | halkiku@keio.jp | Keio University | Haruhisa Kikuchi | 2024-05-14 | View Spectrum | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CDCL3, experimental) | halkiku@keio.jp | Keio University | Haruhisa Kikuchi | 2024-05-14 | View Spectrum |
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Predicted Spectra |
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| Not Available |
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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 | Not Available |
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Chemical Taxonomy |
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Description | This compound belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty alcohol esters |
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Direct Parent | Fatty alcohol esters |
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Alternative Parents | |
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Substituents | - Fatty alcohol ester
- Furopyran
- Phenoxy compound
- Methoxybenzene
- Phenol ether
- Anisole
- Delta_valerolactone
- Fatty acid ester
- Delta valerolactone
- Alkyl aryl ether
- Benzenoid
- Pyran
- Oxane
- Monocyclic benzene moiety
- Tetrahydrofuran
- Furan
- Lactone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- 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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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 | - Sethy B, Yu ZY, Narwanti I, Upadhyay R, Lai MJ, Lee SB, Liou JP: Design, synthesis, and biological evaluation of adenosine derivatives targeting DOT1L and HAT as anti-leukemia agents. Bioorg Chem. 2024 Sep 6;153:107771. doi: 10.1016/j.bioorg.2024.107771. [PubMed:39299178 ]
- Dai W, Lei M, Yin Q, Nan H, Qian G: Isolation and Characterization of Novel Pueroside B Isomers and Other Bioactive Compounds from Pueraria lobata Roots: Structure Elucidation, alpha-Glucosidase, and alpha-Amylase Inhibition Studies. Int J Mol Sci. 2024 Sep 4;25(17):9602. doi: 10.3390/ijms25179602. [PubMed:39273546 ]
- Chen Q, Banwell MG, Gardiner MG, Lan P, Tan S: Total Syntheses of the Tropolone-Containing Sesquiterpene Olaximbriside A and Its Decarbonylated Counterpart Olaximbriside B. J Org Chem. 2024 Sep 20;89(18):13530-13539. doi: 10.1021/acs.joc.4c01738. Epub 2024 Sep 12. [PubMed:39264267 ]
- Shih TL, Wu TW, Chu YC, Chang CH, Hsieh YH, Tang MH, Hsu PH, Chen JJ: Flavonol-ruthenium complexes as antioxidant and anticancer agents. ChemMedChem. 2024 Sep 11:e202400313. doi: 10.1002/cmdc.202400313. [PubMed:39261284 ]
- Abd El-Lateef HM, Ezelarab HAA, Ali AM, Alsaggaf AT, Mahdi WA, Alshehri S, El Hamd MA, Aboelez MO: Design and evaluation of sulfadiazine derivatives as potent dual inhibitors of EGFR(WT) and EGFR(T790M): integrating biological, molecular docking, and ADMET analysis. RSC Adv. 2024 Sep 6;14(39):28608-28625. doi: 10.1039/d4ra04165h. eCollection 2024 Sep 4. [PubMed:39247506 ]
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