| Record Information |
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| Version | 2.0 |
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| Created at | 2023-12-21 12:02:34 UTC |
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| Updated at | 2024-09-03 04:18:40 UTC |
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| NP-MRD ID | NP0332274 |
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| Natural Product DOI | https://doi.org/10.57994/1469 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Compound 4 |
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| Description | Compound 4 belongs to the class of organic compounds known as 7,9'-epoxylignans. These are lignans that contain the 7,9'-epoxylignan skeleton, which consists of a tetrahydrofuran that carries a phenyl group, a methyl group, and a benzyl group at the 2-, 3-, 4-position, respectively. Compound 4 was first documented in 2024 (PMID: 39311441). Based on a literature review a small amount of articles have been published on Compound 4 (PMID: 39309099) (PMID: 39297735) (PMID: 39301842). |
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| Structure | [H][C@@]1(CO[C@@H](C2=CC(OC)=C(O)C=C2)[C@]1([H])CO)[C@H](O)C1=CC=C(OC)C(OC)=C1 InChI=1S/C21H26O7/c1-25-17-7-5-12(8-19(17)27-3)20(24)15-11-28-21(14(15)10-22)13-4-6-16(23)18(9-13)26-2/h4-9,14-15,20-24H,10-11H2,1-3H3/t14-,15+,20-,21+/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C21H26O7 |
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| Average Mass | 390.4320 Da |
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| Monoisotopic Mass | 390.16785 Da |
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| IUPAC Name | 4-[(2R,3S,4R)-4-[(S)-(3,4-dimethoxyphenyl)(hydroxy)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol |
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| Traditional Name | 4-[(2R,3S,4R)-4-[(S)-(3,4-dimethoxyphenyl)(hydroxy)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@@]1(CO[C@@H](C2=CC(OC)=C(O)C=C2)[C@]1([H])CO)[C@H](O)C1=CC=C(OC)C(OC)=C1 |
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| InChI Identifier | InChI=1S/C21H26O7/c1-25-17-7-5-12(8-19(17)27-3)20(24)15-11-28-21(14(15)10-22)13-4-6-16(23)18(9-13)26-2/h4-9,14-15,20-24H,10-11H2,1-3H3/t14-,15+,20-,21+/m1/s1 |
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| InChI Key | VXNZZNFSNWJGNR-CALQCPNCSA-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 | 13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental) | Not Available | Keio University | Haruhisa Kikuchi | 2024-03-06 | View Spectrum | | COSY NMR | [1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | Not Available | Keio University | Haruhisa Kikuchi | 2024-03-06 | View Spectrum | | HMBC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | Not Available | Keio University | Haruhisa Kikuchi | 2024-03-06 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental) | Not Available | Keio University | Haruhisa Kikuchi | 2024-03-06 | View Spectrum | | HMQC NMR | [1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental) | Not Available | Keio University | Haruhisa Kikuchi | 2024-03-06 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental) | halkiku@keio.jp | Keio University | Haruhisa Kikuchi | 2024-05-14 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 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 | | Species Name | Source | Reference |
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| Peperomia pseudopereskiifolia | | |
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| Chemical Taxonomy |
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| Description | This compound belongs to the class of organic compounds known as 7,9'-epoxylignans. These are lignans that contain the 7,9'-epoxylignan skeleton, which consists of a tetrahydrofuran that carries a phenyl group, a methyl group, and a benzyl group at the 2-, 3-, 4-position, respectively. |
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| Kingdom | Organic compounds |
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| Super Class | Lignans, neolignans and related compounds |
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| Class | Furanoid lignans |
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| Sub Class | Tetrahydrofuran lignans |
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| Direct Parent | 7,9'-epoxylignans |
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| Alternative Parents | |
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| Substituents | - 7,9p-epoxylignan
- Methoxyphenol
- Fatty alcohol
- Phenoxy compound
- Methoxybenzene
- Phenol ether
- Anisole
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Alkyl aryl ether
- Fatty acyl
- Benzenoid
- Monocyclic benzene moiety
- Tetrahydrofuran
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Ether
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Aromatic alcohol
- Organooxygen compound
- Alcohol
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic 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 T, Li C, Tang J, Chen L, Yu G, Yang Y, Cheng G, Xiao C, Yang H: High-Energy and Thermally Stable Energetic Materials Based on an Azo-Fused Dinitramino Compound. Org Lett. 2024 Sep 23. doi: 10.1021/acs.orglett.4c03345. [PubMed:39311441 ]
- Wan Z, Wang Y, Lu H, Wei R, Yin H, Zeng H, Azam M, Luo J, Jia C: Incorporation of 2D pyreneammonium iodide for enhancing the efficiency and stability of perovskite solar cells. Chem Sci. 2024 Sep 11. doi: 10.1039/d4sc04819a. [PubMed:39309099 ]
- Hamed A, El Gaafary M, Fumiko Yamaguchi L, Stammler HG, Salih LM, Ziegler D, Syrovets T, Kato MJ: Chemical constituents of Coccoloba peltata Schott leaves and their cytotoxic activities. Nat Prod Res. 2024 Sep 19:1-7. doi: 10.1080/14786419.2024.2405011. [PubMed:39297735 ]
- Chen JX, Yang XQ, Sun J, Li YH, Yang YB, Ding ZT: New Antifungal and Antifeedant Metabolites from Daldinia eschscholtzii Cocultured with Colletotrichum pseudomajus. Chem Biodivers. 2024 Sep 20:e202401726. doi: 10.1002/cbdv.202401726. [PubMed:39301842 ]
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