Record Information |
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Version | 1.0 |
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Created at | 2022-09-03 09:38:14 UTC |
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Updated at | 2022-09-03 09:38:14 UTC |
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NP-MRD ID | NP0172665 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,3s,6ar,6bs,7s,8ar,11r,12s,12ar,14r,14bs)-14-methoxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1h-picene-1,3,7-triol |
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Description | (1R,3S,6aR,6bS,7S,8aR,11R,12S,12aR,14R,14bS)-14-methoxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-1,3,7-triol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1r,3s,6ar,6bs,7s,8ar,11r,12s,12ar,14r,14bs)-14-methoxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1h-picene-1,3,7-triol is found in Salvia argentea. Based on a literature review very few articles have been published on (1R,3S,6aR,6bS,7S,8aR,11R,12S,12aR,14R,14bS)-14-methoxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-1,3,7-triol. |
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Structure | CO[C@@H]1C=C2[C@@H]3[C@@H](C)[C@H](C)CC[C@]3(C)C[C@H](O)[C@@]2(C)[C@]2(C)CCC3C(C)(C)[C@@H](O)C[C@@H](O)[C@]3(C)C12 InChI=1S/C31H52O4/c1-17-10-12-28(5)16-24(34)31(8)19(25(28)18(17)2)14-20(35-9)26-29(31,6)13-11-21-27(3,4)22(32)15-23(33)30(21,26)7/h14,17-18,20-26,32-34H,10-13,15-16H2,1-9H3/t17-,18+,20-,21?,22+,23-,24+,25+,26?,28-,29-,30-,31+/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C31H52O4 |
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Average Mass | 488.7530 Da |
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Monoisotopic Mass | 488.38656 Da |
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IUPAC Name | (1R,3S,6aR,6bS,7S,8aR,11R,12S,12aR,14R,14bS)-14-methoxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-1,3,7-triol |
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Traditional Name | (1R,3S,6aR,6bS,7S,8aR,11R,12S,12aR,14R,14bS)-14-methoxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-1,3,7-triol |
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CAS Registry Number | Not Available |
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SMILES | CO[C@@H]1C=C2[C@@H]3[C@@H](C)[C@H](C)CC[C@]3(C)C[C@H](O)[C@@]2(C)[C@]2(C)CCC3C(C)(C)[C@@H](O)C[C@@H](O)[C@]3(C)C12 |
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InChI Identifier | InChI=1S/C31H52O4/c1-17-10-12-28(5)16-24(34)31(8)19(25(28)18(17)2)14-20(35-9)26-29(31,6)13-11-21-27(3,4)22(32)15-23(33)30(21,26)7/h14,17-18,20-26,32-34H,10-13,15-16H2,1-9H3/t17-,18+,20-,21?,22+,23-,24+,25+,26?,28-,29-,30-,31+/m1/s1 |
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InChI Key | SMSVNXJIFQTKEL-ZCXMSYHTSA-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
- 11-hydroxysteroid
- 11-beta-hydroxysteroid
- Hydroxysteroid
- Steroid
- Cyclic alcohol
- Secondary alcohol
- Polyol
- Ether
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic 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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