Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 11:32:42 UTC |
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Updated at | 2022-09-12 11:32:42 UTC |
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NP-MRD ID | NP0328241 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 7-hydroxy-6-{[5-({4-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-8a-methyl-1-[3-(2-methylfuran-3-yl)-3-oxopropyl]-2,3,5,6,7,8-hexahydro-1h-naphthalene-2-carboxylic acid |
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Description | 7-Hydroxy-6-{[5-({4-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-8a-methyl-1-[3-(2-methylfuran-3-yl)-3-oxopropyl]-1,2,3,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. 7-hydroxy-6-{[5-({4-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-8a-methyl-1-[3-(2-methylfuran-3-yl)-3-oxopropyl]-2,3,5,6,7,8-hexahydro-1h-naphthalene-2-carboxylic acid is found in Vincetoxicum atratum. 7-Hydroxy-6-{[5-({4-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-8a-methyl-1-[3-(2-methylfuran-3-yl)-3-oxopropyl]-1,2,3,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1CC(OC2C(O)CC(OC3C(C)OC(CC3OC)OC3CC4=CCC(C(CCC(=O)C5=C(C)OC=C5)C4(C)CC3O)C(O)=O)OC2C)OC(C)C1O InChI=1S/C40H60O15/c1-19-24(12-13-49-19)27(41)11-10-26-25(39(45)46)9-8-23-14-30(29(43)18-40(23,26)5)53-34-17-32(48-7)38(22(4)52-34)55-33-15-28(42)37(21(3)51-33)54-35-16-31(47-6)36(44)20(2)50-35/h8,12-13,20-22,25-26,28-38,42-44H,9-11,14-18H2,1-7H3,(H,45,46) |
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Synonyms | Value | Source |
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7-Hydroxy-6-{[5-({4-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-8a-methyl-1-[3-(2-methylfuran-3-yl)-3-oxopropyl]-1,2,3,5,6,7,8,8a-octahydronaphthalene-2-carboxylate | Generator |
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Chemical Formula | C40H60O15 |
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Average Mass | 780.9050 Da |
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Monoisotopic Mass | 780.39322 Da |
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IUPAC Name | 7-hydroxy-6-{[5-({4-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-8a-methyl-1-[3-(2-methylfuran-3-yl)-3-oxopropyl]-1,2,3,5,6,7,8,8a-octahydronaphthalene-2-carboxylic acid |
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Traditional Name | 7-hydroxy-6-{[5-({4-hydroxy-5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-8a-methyl-1-[3-(2-methylfuran-3-yl)-3-oxopropyl]-2,3,5,6,7,8-hexahydro-1H-naphthalene-2-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | COC1CC(OC2C(O)CC(OC3C(C)OC(CC3OC)OC3CC4=CCC(C(CCC(=O)C5=C(C)OC=C5)C4(C)CC3O)C(O)=O)OC2C)OC(C)C1O |
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InChI Identifier | InChI=1S/C40H60O15/c1-19-24(12-13-49-19)27(41)11-10-26-25(39(45)46)9-8-23-14-30(29(43)18-40(23,26)5)53-34-17-32(48-7)38(22(4)52-34)55-33-15-28(42)37(21(3)51-33)54-35-16-31(47-6)36(44)20(2)50-35/h8,12-13,20-22,25-26,28-38,42-44H,9-11,14-18H2,1-7H3,(H,45,46) |
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InChI Key | VOCRVCNURZGNQH-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 oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbohydrates and carbohydrate conjugates |
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Direct Parent | Oligosaccharides |
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Alternative Parents | |
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Substituents | - Oligosaccharide
- Sesquiterpenoid
- Megastigmane sesquiterpenoid
- Glycosyl compound
- O-glycosyl compound
- Aryl ketone
- Aryl alkyl ketone
- Oxane
- Cyclic alcohol
- Furan
- Heteroaromatic compound
- Secondary alcohol
- Ketone
- Acetal
- Carboxylic acid derivative
- Carboxylic acid
- Organoheterocyclic compound
- Dialkyl ether
- Monocarboxylic acid or derivatives
- Oxacycle
- Ether
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- Alcohol
- 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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