Record Information |
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Version | 1.0 |
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Created at | 2022-09-06 10:29:04 UTC |
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Updated at | 2022-09-06 10:29:04 UTC |
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NP-MRD ID | NP0230128 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1r,3as,3br,4r,6s,7s,9as,9bs,11ar)-1-[(2r,4r)-4-hydroxy-6-methylhept-5-en-2-yl]-6-(hydroxymethyl)-4-methoxy-3a,6,9b,11a-tetramethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-7-ol |
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Description | (1S,2S,5S,6S,9R,10R,11S,14R,15R)-14-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-6-(hydroxymethyl)-9-methoxy-1,6,11,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-5-ol belongs to the class of organic compounds known as cucurbitacins. These are polycyclic compounds containing the tetracyclic cucurbitane nucleus skeleton, 19-(10->9b)-abeo-10alanost-5-ene (also known as 9b-methyl-19-nor lanosta-5-ene), with a variety of oxygenation functionalities at different positions. (1r,3as,3br,4r,6s,7s,9as,9bs,11ar)-1-[(2r,4r)-4-hydroxy-6-methylhept-5-en-2-yl]-6-(hydroxymethyl)-4-methoxy-3a,6,9b,11a-tetramethyl-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-7-ol is found in Momordica balsamina. Based on a literature review very few articles have been published on (1S,2S,5S,6S,9R,10R,11S,14R,15R)-14-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-6-(hydroxymethyl)-9-methoxy-1,6,11,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-5-ol. |
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Structure | CO[C@@H]1C=C2[C@@H](CC[C@H](O)[C@]2(C)CO)[C@]2(C)CC[C@]3(C)[C@H](CC[C@@]3(C)[C@H]12)[C@H](C)C[C@@H](O)C=C(C)C InChI=1S/C31H52O4/c1-19(2)15-21(33)16-20(3)22-11-12-31(7)27-25(35-8)17-24-23(9-10-26(34)29(24,5)18-32)28(27,4)13-14-30(22,31)6/h15,17,20-23,25-27,32-34H,9-14,16,18H2,1-8H3/t20-,21+,22-,23-,25-,26+,27-,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 | (1S,2S,5S,6S,9R,10R,11S,14R,15R)-14-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-6-(hydroxymethyl)-9-methoxy-1,6,11,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol |
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Traditional Name | (1S,2S,5S,6S,9R,10R,11S,14R,15R)-14-[(2R,4R)-4-hydroxy-6-methylhept-5-en-2-yl]-6-(hydroxymethyl)-9-methoxy-1,6,11,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol |
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CAS Registry Number | Not Available |
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SMILES | CO[C@@H]1C=C2[C@@H](CC[C@H](O)[C@]2(C)CO)[C@]2(C)CC[C@]3(C)[C@H](CC[C@@]3(C)[C@H]12)[C@H](C)C[C@@H](O)C=C(C)C |
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InChI Identifier | InChI=1S/C31H52O4/c1-19(2)15-21(33)16-20(3)22-11-12-31(7)27-25(35-8)17-24-23(9-10-26(34)29(24,5)18-32)28(27,4)13-14-30(22,31)6/h15,17,20-23,25-27,32-34H,9-14,16,18H2,1-8H3/t20-,21+,22-,23-,25-,26+,27-,28+,29-,30-,31+/m1/s1 |
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InChI Key | XIQPIAMRFKEZPL-NYSMGWOWSA-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 cucurbitacins. These are polycyclic compounds containing the tetracyclic cucurbitane nucleus skeleton, 19-(10->9b)-abeo-10alanost-5-ene (also known as 9b-methyl-19-nor lanosta-5-ene), with a variety of oxygenation functionalities at different positions. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Cucurbitacins |
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Direct Parent | Cucurbitacins |
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Alternative Parents | |
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Substituents | - Triterpenoid
- Cucurbitacin skeleton
- 23-hydroxysteroid
- 14-alpha-methylsteroid
- 3-beta-hydroxysteroid
- 3-beta-hydroxy-delta-5-steroid
- Hydroxysteroid
- 3-hydroxysteroid
- 3-hydroxy-delta-5-steroid
- Delta-5-steroid
- Cyclic alcohol
- Secondary alcohol
- Ether
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- 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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