Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 17:07:36 UTC |
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Updated at | 2022-09-05 17:07:36 UTC |
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NP-MRD ID | NP0216955 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate |
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Description | 3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate is found in Ilex cornuta. 3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(=O)OC1C(O)C(O)COC1OC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)(O)CCCC4(CCC32C)C(=O)OC2OC(CO)C(O)C(O)C2O)C1(C)C InChI=1S/C42H66O14/c1-21(44)53-32-28(46)23(45)20-52-35(32)55-27-12-15-38(4)25(37(27,2)3)11-16-40(6)26(38)10-9-22-33-41(7,51)13-8-14-42(33,18-17-39(22,40)5)36(50)56-34-31(49)30(48)29(47)24(19-43)54-34/h9,23-35,43,45-49,51H,8,10-20H2,1-7H3 |
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Synonyms | Value | Source |
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3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid | Generator |
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Chemical Formula | C42H66O14 |
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Average Mass | 794.9760 Da |
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Monoisotopic Mass | 794.44526 Da |
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IUPAC Name | 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate |
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Traditional Name | 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 10-{[3-(acetyloxy)-4,5-dihydroxyoxan-2-yl]oxy}-1-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)OC1C(O)C(O)COC1OC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)(O)CCCC4(CCC32C)C(=O)OC2OC(CO)C(O)C(O)C2O)C1(C)C |
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InChI Identifier | InChI=1S/C42H66O14/c1-21(44)53-32-28(46)23(45)20-52-35(32)55-27-12-15-38(4)25(37(27,2)3)11-16-40(6)26(38)10-9-22-33-41(7,51)13-8-14-42(33,18-17-39(22,40)5)36(50)56-34-31(49)30(48)29(47)24(19-43)54-34/h9,23-35,43,45-49,51H,8,10-20H2,1-7H3 |
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InChI Key | VMOZIBWEHHVWMQ-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 diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. |
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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 | Terpene glycosides |
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Direct Parent | Diterpene glycosides |
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Alternative Parents | |
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Substituents | - Diterpene glycoside
- Diterpenoid
- Glycosyl compound
- O-glycosyl compound
- Dicarboxylic acid or derivatives
- Monosaccharide
- Oxane
- Cyclic alcohol
- Tertiary alcohol
- Secondary alcohol
- Carboxylic acid ester
- Organoheterocyclic compound
- Oxacycle
- Acetal
- Carboxylic acid derivative
- Polyol
- Organooxygen compound
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Carbonyl group
- Primary 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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