Record Information |
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Version | 1.0 |
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Created at | 2021-06-21 00:34:37 UTC |
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Updated at | 2021-06-30 00:18:33 UTC |
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NP-MRD ID | NP0043073 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | saurufurin A |
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Provided By | JEOL Database![JEOL Logo](/attributions/jeol_logo.png) |
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Description | CHEMBL3104942 belongs to the class of organic compounds known as dibenzylbutane lignans. These are lignan compounds containing a 2,3-dibenzylbutane moiety. saurufurin A is found in Saururus chinensis. It was first documented in 2002 (PMID: 29437326). Based on a literature review a significant number of articles have been published on CHEMBL3104942 (PMID: 27466641) (PMID: 27253005) (PMID: 26389468) (PMID: 26389426). |
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Structure | [H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C1=C([H])C2=C(OC([H])([H])O2)C([H])=C1O[H] InChI=1S/C20H24O5/c1-12(6-14-4-5-16(21)18(8-14)23-3)13(2)7-15-9-19-20(10-17(15)22)25-11-24-19/h4-5,8-10,12-13,21-22H,6-7,11H2,1-3H3/t12-,13+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C20H24O5 |
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Average Mass | 344.4070 Da |
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Monoisotopic Mass | 344.16237 Da |
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IUPAC Name | 6-[(2R,3S)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-methylbutyl]-2H-1,3-benzodioxol-5-ol |
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Traditional Name | 6-[(2R,3S)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-methylbutyl]-2H-1,3-benzodioxol-5-ol |
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CAS Registry Number | Not Available |
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SMILES | [H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C1=C([H])C2=C(OC([H])([H])O2)C([H])=C1O[H] |
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InChI Identifier | InChI=1S/C20H24O5/c1-12(6-14-4-5-16(21)18(8-14)23-3)13(2)7-15-9-19-20(10-17(15)22)25-11-24-19/h4-5,8-10,12-13,21-22H,6-7,11H2,1-3H3/t12-,13+/m0/s1 |
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InChI Key | DIADZLCOROOTGN-QWHCGFSZSA-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, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CD3OD, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | 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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Saururus chinensis | JEOL database | - Tsai, W.-J., et al, J. Nat. Prod. 77, 125 (2014)
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as dibenzylbutane lignans. These are lignan compounds containing a 2,3-dibenzylbutane moiety. |
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Kingdom | Organic compounds |
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Super Class | Lignans, neolignans and related compounds |
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Class | Dibenzylbutane lignans |
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Sub Class | Not Available |
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Direct Parent | Dibenzylbutane lignans |
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Alternative Parents | |
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Substituents | - Dibenzylbutane lignan skeleton
- Methoxyphenol
- Benzodioxole
- Phenylpropane
- Anisole
- Phenoxy compound
- Phenol ether
- Methoxybenzene
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Monocyclic benzene moiety
- Benzenoid
- Acetal
- Ether
- Organoheterocyclic compound
- Oxacycle
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxygen 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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