Record Information |
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Version | 1.0 |
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Created at | 2022-09-07 20:31:07 UTC |
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Updated at | 2022-09-07 20:31:07 UTC |
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NP-MRD ID | NP0255873 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 9-(2h-1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3h-naphtho[2,3-c]furan-1-one |
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Description | SCHEMBL15831083 belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. 9-(2h-1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3h-naphtho[2,3-c]furan-1-one is found in Phyllanthus oligospermus. SCHEMBL15831083 is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=C(OC)C=C2C(=C1)C(OC1OCC(O)C(O)C1O)=C1COC(=O)C1=C2C1=CC=C2OCOC2=C1 InChI=1S/C26H24O11/c1-31-17-6-12-13(7-18(17)32-2)24(37-26-23(29)22(28)15(27)9-34-26)14-8-33-25(30)21(14)20(12)11-3-4-16-19(5-11)36-10-35-16/h3-7,15,22-23,26-29H,8-10H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C26H24O11 |
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Average Mass | 512.4670 Da |
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Monoisotopic Mass | 512.13186 Da |
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IUPAC Name | 9-(2H-1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1H,3H-naphtho[2,3-c]furan-1-one |
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Traditional Name | 9-(2H-1,3-benzodioxol-5-yl)-6,7-dimethoxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]-3H-naphtho[2,3-c]furan-1-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(OC)C=C2C(=C1)C(OC1OCC(O)C(O)C1O)=C1COC(=O)C1=C2C1=CC=C2OCOC2=C1 |
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InChI Identifier | InChI=1S/C26H24O11/c1-31-17-6-12-13(7-18(17)32-2)24(37-26-23(29)22(28)15(27)9-34-26)14-8-33-25(30)21(14)20(12)11-3-4-16-19(5-11)36-10-35-16/h3-7,15,22-23,26-29H,8-10H2,1-2H3 |
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InChI Key | AVYGDWFATMFGNJ-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 lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. |
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Kingdom | Organic compounds |
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Super Class | Lignans, neolignans and related compounds |
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Class | Lignan glycosides |
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Sub Class | Not Available |
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Direct Parent | Lignan glycosides |
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Alternative Parents | |
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Substituents | - Lignan glycoside
- Arylnaphthalene lignan skeleton
- Lignan lactone
- Phenolic glycoside
- Naphthofuran
- Glycosyl compound
- O-glycosyl compound
- Isobenzofuranone
- Naphthalene
- Phthalide
- Isocoumaran
- Benzodioxole
- Anisole
- Alkyl aryl ether
- Benzenoid
- Monosaccharide
- Oxane
- Secondary alcohol
- Lactone
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Acetal
- Organoheterocyclic compound
- Ether
- Carboxylic acid derivative
- Oxacycle
- Polyol
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- 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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