Record Information |
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Version | 2.0 |
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Created at | 2022-09-03 05:59:30 UTC |
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Updated at | 2022-09-03 05:59:30 UTC |
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NP-MRD ID | NP0169942 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {7-[(acetyloxy)methyl]-8-(4-hydroxy-3,5-dimethoxyphenyl)-9-methoxy-2h,5h,6h,7h,8h-naphtho[2,3-d][1,3]dioxol-6-yl}methyl acetate |
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Description | CHEMBL1774720 belongs to the class of organic compounds known as aryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton. {7-[(acetyloxy)methyl]-8-(4-hydroxy-3,5-dimethoxyphenyl)-9-methoxy-2h,5h,6h,7h,8h-naphtho[2,3-d][1,3]dioxol-6-yl}methyl acetate is found in Peperomia heyneana. CHEMBL1774720 is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC(=CC(OC)=C1O)C1C(COC(C)=O)C(COC(C)=O)CC2=CC3=C(OCO3)C(OC)=C12 InChI=1S/C26H30O10/c1-13(27)33-10-17-6-15-9-21-25(36-12-35-21)26(32-5)23(15)22(18(17)11-34-14(2)28)16-7-19(30-3)24(29)20(8-16)31-4/h7-9,17-18,22,29H,6,10-12H2,1-5H3 |
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Synonyms | Not Available |
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Chemical Formula | C26H30O10 |
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Average Mass | 502.5160 Da |
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Monoisotopic Mass | 502.18390 Da |
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IUPAC Name | {7-[(acetyloxy)methyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-4-methoxy-2H,5H,6H,7H,8H-naphtho[2,3-d][1,3]dioxol-6-yl}methyl acetate |
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Traditional Name | {7-[(acetyloxy)methyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)-4-methoxy-2H,5H,6H,7H,8H-naphtho[2,3-d][1,3]dioxol-6-yl}methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(=CC(OC)=C1O)C1C(COC(C)=O)C(COC(C)=O)CC2=CC3=C(OCO3)C(OC)=C12 |
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InChI Identifier | InChI=1S/C26H30O10/c1-13(27)33-10-17-6-15-9-21-25(36-12-35-21)26(32-5)23(15)22(18(17)11-34-14(2)28)16-7-19(30-3)24(29)20(8-16)31-4/h7-9,17-18,22,29H,6,10-12H2,1-5H3 |
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InChI Key | CVKBCUSNCVHWLY-UHFFFAOYSA-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, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, 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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as aryltetralin lignans. These are lignans with a structure based on the 1-phenyltetralin skeleton. |
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Kingdom | Organic compounds |
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Super Class | Lignans, neolignans and related compounds |
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Class | Aryltetralin lignans |
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Sub Class | Not Available |
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Direct Parent | Aryltetralin lignans |
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Alternative Parents | |
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Substituents | - 1-aryltetralin lignan
- Methoxyphenol
- Tetralin
- Dimethoxybenzene
- M-dimethoxybenzene
- Benzodioxole
- Anisole
- Phenoxy compound
- Phenol ether
- Methoxybenzene
- Phenol
- Alkyl aryl ether
- Benzenoid
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Carboxylic acid ester
- Ether
- Carboxylic acid derivative
- Acetal
- Organoheterocyclic compound
- Oxacycle
- Organooxygen compound
- Carbonyl group
- Organic oxide
- 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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