| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 12:39:44 UTC |
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| Updated at | 2022-04-28 12:39:44 UTC |
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| NP-MRD ID | NP0067819 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (+)-5'-Hydroxytelobine |
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| Description | O12'-Methylkohatine belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed. (+)-5'-Hydroxytelobine is found in Cocculus pendulus and Cocculus pendulus (Forsk.) Diels . Based on a literature review very few articles have been published on O12'-Methylkohatine. |
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| Structure | COC1=CC=C2C[C@H]3NCCC4=C3C=C3OC5=C(OC3=C4)C(OC)=C(O)C3=C5[C@H](CC4=CC=C(OC1=C2)C=C4)N(C)CC3 InChI=1S/C35H34N2O6/c1-37-13-11-23-31-26(37)15-19-4-7-22(8-5-19)41-28-16-20(6-9-27(28)39-2)14-25-24-18-30-29(17-21(24)10-12-36-25)43-35(33(31)42-30)34(40-3)32(23)38/h4-9,16-18,25-26,36,38H,10-15H2,1-3H3/t25-,26+/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C35H34N2O6 |
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| Average Mass | 578.6650 Da |
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| Monoisotopic Mass | 578.24169 Da |
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| IUPAC Name | (8R,21S)-13,27-dimethoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.2^{16,19}.1^{4,30}.1^{10,14}.0^{3,8}.0^{25,33}.0^{28,32}]heptatriaconta-1,3,10,12,14(37),16,18,25(33),26,28(32),30(34),35-dodecaen-26-ol |
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| Traditional Name | (8R,21S)-13,27-dimethoxy-22-methyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.2^{16,19}.1^{4,30}.1^{10,14}.0^{3,8}.0^{25,33}.0^{28,32}]heptatriaconta-1,3,10,12,14(37),16,18,25(33),26,28(32),30(34),35-dodecaen-26-ol |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=CC=C2C[C@H]3NCCC4=C3C=C3OC5=C(OC3=C4)C(OC)=C(O)C3=C5[C@H](CC4=CC=C(OC1=C2)C=C4)N(C)CC3 |
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| InChI Identifier | InChI=1S/C35H34N2O6/c1-37-13-11-23-31-26(37)15-19-4-7-22(8-5-19)41-28-16-20(6-9-27(28)39-2)14-25-24-18-30-29(17-21(24)10-12-36-25)43-35(33(31)42-30)34(40-3)32(23)38/h4-9,16-18,25-26,36,38H,10-15H2,1-3H3/t25-,26+/m1/s1 |
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| InChI Key | HNZTZFGXWQSOOK-FTJBHMTQSA-N |
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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| 1D NMR | 13C NMR Spectrum (1D, 25 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | 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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| Cocculus pendulus | LOTUS Database | | | Cocculus pendulus (Forsk.) Diels | Plant | |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed. |
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| Kingdom | Organic compounds |
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| Super Class | Lignans, neolignans and related compounds |
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| Class | Not Available |
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| Sub Class | Not Available |
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| Direct Parent | Lignans, neolignans and related compounds |
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| Alternative Parents | |
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| Substituents | - Oxyneolignan skeleton
- Dibenzo-p-dioxin
- Diaryl ether
- Tetrahydroisoquinoline
- Anisole
- Phenol ether
- Alkyl aryl ether
- Phenol
- Aralkylamine
- Benzenoid
- Tertiary amine
- Tertiary aliphatic amine
- Secondary amine
- Azacycle
- Oxacycle
- Ether
- Secondary aliphatic amine
- Organoheterocyclic compound
- Organic nitrogen compound
- Amine
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- 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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