Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 21:37:15 UTC |
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Updated at | 2022-09-04 21:37:15 UTC |
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NP-MRD ID | NP0202412 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl 4,5-dihydroxy-6-{[2-hydroxy-4-(hydroxymethyl)-8a-(methoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-5,6-dihydro-4h-pyran-2-carboxylate |
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Description | Methyl 3,4-dihydroxy-2-{[2-hydroxy-4-(hydroxymethyl)-8a-(methoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydro-2H-pyran-6-carboxylate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. methyl 4,5-dihydroxy-6-{[2-hydroxy-4-(hydroxymethyl)-8a-(methoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-5,6-dihydro-4h-pyran-2-carboxylate is found in Castanospermum australe. Methyl 3,4-dihydroxy-2-{[2-hydroxy-4-(hydroxymethyl)-8a-(methoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydro-2H-pyran-6-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC(=O)C1=CC(O)C(O)C(OC2C(O)CC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(=O)OC)C2(C)CO)O1 InChI=1S/C38H58O10/c1-33(2)13-15-38(32(44)46-8)16-14-36(5)21(22(38)18-33)9-10-27-34(3)19-24(41)29(35(4,20-39)26(34)11-12-37(27,36)6)48-31-28(42)23(40)17-25(47-31)30(43)45-7/h9,17,22-24,26-29,31,39-42H,10-16,18-20H2,1-8H3 |
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Synonyms | Value | Source |
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Methyl 3,4-dihydroxy-2-{[2-hydroxy-4-(hydroxymethyl)-8a-(methoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydro-2H-pyran-6-carboxylic acid | Generator |
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Chemical Formula | C38H58O10 |
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Average Mass | 674.8720 Da |
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Monoisotopic Mass | 674.40300 Da |
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IUPAC Name | methyl 3,4-dihydroxy-2-{[2-hydroxy-4-(hydroxymethyl)-8a-(methoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydro-2H-pyran-6-carboxylate |
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Traditional Name | methyl 4,5-dihydroxy-6-{[2-hydroxy-4-(hydroxymethyl)-8a-(methoxycarbonyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-5,6-dihydro-4H-pyran-2-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C1=CC(O)C(O)C(OC2C(O)CC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(CCC43C)C(=O)OC)C2(C)CO)O1 |
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InChI Identifier | InChI=1S/C38H58O10/c1-33(2)13-15-38(32(44)46-8)16-14-36(5)21(22(38)18-33)9-10-27-34(3)19-24(41)29(35(4,20-39)26(34)11-12-37(27,36)6)48-31-28(42)23(40)17-25(47-31)30(43)45-7/h9,17,22-24,26-29,31,39-42H,10-16,18-20H2,1-8H3 |
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InChI Key | TWSDPYIVNRLSIQ-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 triterpenoids. These are terpene molecules containing six isoprene units. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Triterpenoids |
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Direct Parent | Triterpenoids |
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Alternative Parents | |
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Substituents | - Triterpenoid
- 12-hydroxysteroid
- Hydroxysteroid
- Steroid
- Dicarboxylic acid or derivatives
- Cyclic alcohol
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Methyl ester
- Carboxylic acid ester
- Secondary alcohol
- Oxacycle
- Acetal
- Carboxylic acid derivative
- Organoheterocyclic compound
- Primary alcohol
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Alcohol
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic 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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