Record Information |
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Version | 2.0 |
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Created at | 2021-06-21 00:29:48 UTC |
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Updated at | 2021-06-30 00:18:23 UTC |
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NP-MRD ID | NP0042968 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | holophyllol A |
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Provided By | JEOL Database |
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Description | CHEMBL3088138 belongs to the class of organic compounds known as 9,9'-epoxylignans. These are lignans with a structure based on the 9,9'-epoxylignan skeleton, which consists of a tetrahydrofuran that carries two benzyl groups at the 3- and 4-positions. Additionally they are oxygenated at the 2-position to form dibenzylbutyrolactones (oxo group) or a dibenzylbutyrolactols (hydroxyl group). holophyllol A is found in Abies holophylla. It was first documented in 2013 (Kim, C. S., et al.). Based on a literature review very few articles have been published on CHEMBL3088138. |
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Structure | [H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])C([H])([H])O[C@@]([H])(OC([H])([H])[H])[C@]1([H])C([H])([H])C1=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C1[H] InChI=1S/C21H26O7/c1-25-18-9-12(4-6-16(18)22)8-14-15(11-28-21(14)27-3)20(24)13-5-7-17(23)19(10-13)26-2/h4-7,9-10,14-15,20-24H,8,11H2,1-3H3/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,3R,4R)-4-[(S)-hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-2-methoxyoxolan-3-yl]methyl}-2-methoxyphenol |
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Traditional Name | 4-{[(2R,3R,4R)-4-[(S)-hydroxy(4-hydroxy-3-methoxyphenyl)methyl]-2-methoxyoxolan-3-yl]methyl}-2-methoxyphenol |
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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])(O[H])[C@@]1([H])C([H])([H])O[C@@]([H])(OC([H])([H])[H])[C@]1([H])C([H])([H])C1=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C1[H] |
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InChI Identifier | InChI=1S/C21H26O7/c1-25-18-9-12(4-6-16(18)22)8-14-15(11-28-21(14)27-3)20(24)13-5-7-17(23)19(10-13)26-2/h4-7,9-10,14-15,20-24H,8,11H2,1-3H3/t14-,15+,20-,21-/m1/s1 |
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InChI Key | WZOCBGLXULOIIY-IALDWUNLSA-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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Abies holophylla | JEOL database | - Kim, C. S., et al, J. Nat. Prod. 76, 2131 (2013)
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 9,9'-epoxylignans. These are lignans with a structure based on the 9,9'-epoxylignan skeleton, which consists of a tetrahydrofuran that carries two benzyl groups at the 3- and 4-positions. Additionally they are oxygenated at the 2-position to form dibenzylbutyrolactones (oxo group) or a dibenzylbutyrolactols (hydroxyl group). |
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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 | 9,9'-epoxylignans |
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Alternative Parents | |
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Substituents | - 9,9p-epoxylignan
- Methoxyphenol
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Oxolane
- Secondary alcohol
- Organoheterocyclic compound
- Oxacycle
- Ether
- Acetal
- Alcohol
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Aromatic 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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