Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 11:21:52 UTC |
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Updated at | 2022-09-12 11:21:53 UTC |
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NP-MRD ID | NP0328150 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1s,3r,6s,8s,10s,11r,12s,14s,15r,16r)-15-[(2r,5s)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-6,10,14-triol |
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Description | (1S,3R,6S,8S,10S,11R,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecane-6,10,14-triol belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. (1s,3r,6s,8s,10s,11r,12s,14s,15r,16r)-15-[(2r,5s)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-6,10,14-triol is found in Astragalus alopecurus. Based on a literature review very few articles have been published on (1S,3R,6S,8S,10S,11R,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecane-6,10,14-triol. |
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Structure | CC(C)(O)[C@@H]1CC[C@@](C)(O1)[C@H]1[C@@H](O)C[C@@]2(C)[C@H]3[C@@H](O)C[C@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)C4(C)C InChI=1S/C30H50O5/c1-24(2)19-14-17(31)23-27(6)15-18(32)22(28(7)10-9-21(35-28)25(3,4)34)26(27,5)12-13-30(23)16-29(19,30)11-8-20(24)33/h17-23,31-34H,8-16H2,1-7H3/t17-,18-,19+,20-,21-,22-,23+,26+,27-,28+,29+,30-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C30H50O5 |
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Average Mass | 490.7250 Da |
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Monoisotopic Mass | 490.36582 Da |
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IUPAC Name | (1S,3R,6S,8S,10S,11R,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecane-6,10,14-triol |
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Traditional Name | (1S,3R,6S,8S,10S,11R,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecane-6,10,14-triol |
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CAS Registry Number | Not Available |
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SMILES | CC(C)(O)[C@@H]1CC[C@@](C)(O1)[C@H]1[C@@H](O)C[C@@]2(C)[C@H]3[C@@H](O)C[C@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)C4(C)C |
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InChI Identifier | InChI=1S/C30H50O5/c1-24(2)19-14-17(31)23-27(6)15-18(32)22(28(7)10-9-21(35-28)25(3,4)34)26(27,5)12-13-30(23)16-29(19,30)11-8-20(24)33/h17-23,31-34H,8-16H2,1-7H3/t17-,18-,19+,20-,21-,22-,23+,26+,27-,28+,29+,30-/m0/s1 |
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InChI Key | GZMYDRXMKKTTGL-BOJJVJGISA-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 triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. |
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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 | Triterpene saponins |
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Alternative Parents | |
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Substituents | - Triterpene saponin
- Cycloartanol-skeleton
- 9b,19-cyclo-lanostane-skeleton
- Cycloartane-skeleton
- Triterpenoid
- 3-hydroxysteroid
- Hydroxysteroid
- 7-hydroxysteroid
- 16-beta-hydroxysteroid
- 16-hydroxysteroid
- 3-beta-hydroxysteroid
- 7-alpha-hydroxysteroid
- Steroid
- Tertiary alcohol
- Tetrahydrofuran
- Cyclic alcohol
- Secondary alcohol
- Polyol
- Ether
- Dialkyl ether
- Organoheterocyclic compound
- Oxacycle
- Organooxygen compound
- Alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- 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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