| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-09 19:12:54 UTC |
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| Updated at | 2022-09-09 19:12:54 UTC |
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| NP-MRD ID | NP0289157 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 5-[4-(acetyloxy)-10-hydroxy-7,9-dimethoxy-3-methyl-1h,3h,4h-naphtho[2,3-c]pyran-6-yl]-10-hydroxy-7,9-dimethoxy-3-methyl-1h,3h,4h-naphtho[2,3-c]pyran-4-yl acetate |
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| Description | 5-[4-(Acetyloxy)-10-hydroxy-7,9-dimethoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-6-yl]-10-hydroxy-7,9-dimethoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-4-yl acetate belongs to the class of organic compounds known as arylnaphthalene lignans. These are lignans containing the arylnaphthalene skeleton, especially 9-(2H-1,3-benzodioxol-5-yl)-1H,3H-naphtho[2,3-c]furan-1-one or a derivative thereof. Arylnaphthalene lignans occur in nature and exhibit diverse biological activities. 5-[4-(acetyloxy)-10-hydroxy-7,9-dimethoxy-3-methyl-1h,3h,4h-naphtho[2,3-c]pyran-6-yl]-10-hydroxy-7,9-dimethoxy-3-methyl-1h,3h,4h-naphtho[2,3-c]pyran-4-yl acetate is found in Conoideocrella luteorostrata and Conoideocrella tenuis. Based on a literature review very few articles have been published on 5-[4-(acetyloxy)-10-hydroxy-7,9-dimethoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-6-yl]-10-hydroxy-7,9-dimethoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-4-yl acetate. |
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| Structure | COC1=CC(OC)=C2C(O)=C3COC(C)C(OC(C)=O)C3=C(C2=C1)C1=C2C=C3C(OC(C)=O)C(C)OCC3=C(O)C2=C(OC)C=C1OC InChI=1S/C36H38O12/c1-15-35(47-17(3)37)20-11-22-28(26(43-7)12-27(44-8)30(22)33(39)23(20)13-45-15)31-21-9-19(41-5)10-25(42-6)29(21)34(40)24-14-46-16(2)36(32(24)31)48-18(4)38/h9-12,15-16,35-36,39-40H,13-14H2,1-8H3 |
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| Synonyms | | Value | Source |
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| 5-[4-(Acetyloxy)-10-hydroxy-7,9-dimethoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-6-yl]-10-hydroxy-7,9-dimethoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-4-yl acetic acid | Generator |
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| Chemical Formula | C36H38O12 |
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| Average Mass | 662.6880 Da |
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| Monoisotopic Mass | 662.23633 Da |
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| IUPAC Name | 5-[4-(acetyloxy)-10-hydroxy-7,9-dimethoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-6-yl]-10-hydroxy-7,9-dimethoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-4-yl acetate |
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| Traditional Name | 5-[4-(acetyloxy)-10-hydroxy-7,9-dimethoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-6-yl]-10-hydroxy-7,9-dimethoxy-3-methyl-1H,3H,4H-naphtho[2,3-c]pyran-4-yl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=CC(OC)=C2C(O)=C3COC(C)C(OC(C)=O)C3=C(C2=C1)C1=C2C=C3C(OC(C)=O)C(C)OCC3=C(O)C2=C(OC)C=C1OC |
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| InChI Identifier | InChI=1S/C36H38O12/c1-15-35(47-17(3)37)20-11-22-28(26(43-7)12-27(44-8)30(22)33(39)23(20)13-45-15)31-21-9-19(41-5)10-25(42-6)29(21)34(40)24-14-46-16(2)36(32(24)31)48-18(4)38/h9-12,15-16,35-36,39-40H,13-14H2,1-8H3 |
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| InChI Key | JCDFFJNDAXRABU-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 arylnaphthalene lignans. These are lignans containing the arylnaphthalene skeleton, especially 9-(2H-1,3-benzodioxol-5-yl)-1H,3H-naphtho[2,3-c]furan-1-one or a derivative thereof. Arylnaphthalene lignans occur in nature and exhibit diverse biological activities. |
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| Kingdom | Organic compounds |
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| Super Class | Lignans, neolignans and related compounds |
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| Class | Arylnaphthalene lignans |
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| Sub Class | Not Available |
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| Direct Parent | Arylnaphthalene lignans |
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| Alternative Parents | |
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| Substituents | - Arylnaphthalene lignan skeleton
- Naphthopyran
- 1-naphthol
- Benzopyran
- Isochromane
- Naphthalene
- 2-benzopyran
- Anisole
- 1-hydroxy-4-unsubstituted benzenoid
- Alkyl aryl ether
- Dicarboxylic acid or derivatives
- Benzenoid
- Pyran
- Carboxylic acid ester
- Ether
- Dialkyl ether
- Carboxylic acid derivative
- Organoheterocyclic compound
- Oxacycle
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organooxygen 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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