| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-11 19:13:36 UTC |
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| Updated at | 2022-09-11 19:13:37 UTC |
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| NP-MRD ID | NP0318622 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (6r)-6-[(1r,5ar,7s,9ar,9br,11ar)-7-hydroxy-6,6,9a,11a-tetramethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-2-methylhept-2-en-4-one |
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| Description | CHEMBL2071318 belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group. Based on a literature review very few articles have been published on CHEMBL2071318. |
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| Structure | C[C@H](CC(=O)C=C(C)C)[C@H]1CCC2=C3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C29H46O2/c1-18(2)16-20(30)17-19(3)22-9-10-23-21-8-11-25-27(4,5)26(31)13-15-29(25,7)24(21)12-14-28(22,23)6/h16,19,22,24-26,31H,8-15,17H2,1-7H3/t19-,22-,24+,25+,26+,28-,29-/m1/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C29H46O2 |
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| Average Mass | 426.6850 Da |
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| Monoisotopic Mass | 426.34978 Da |
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| IUPAC Name | (6R)-6-[(1R,2R,5S,7R,14R,15R)-5-hydroxy-2,6,6,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-10-en-14-yl]-2-methylhept-2-en-4-one |
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| Traditional Name | (6R)-6-[(1R,2R,5S,7R,14R,15R)-5-hydroxy-2,6,6,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-10-en-14-yl]-2-methylhept-2-en-4-one |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@H](CC(=O)C=C(C)C)[C@H]1CCC2=C3CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |
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| InChI Identifier | InChI=1S/C29H46O2/c1-18(2)16-20(30)17-19(3)22-9-10-23-21-8-11-25-27(4,5)26(31)13-15-29(25,7)24(21)12-14-28(22,23)6/h16,19,22,24-26,31H,8-15,17H2,1-7H3/t19-,22-,24+,25+,26+,28-,29-/m1/s1 |
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| InChI Key | MNWRKGZVAPTSBI-ZAQTUOKRSA-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 | Not Available |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group. |
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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 | Bile acids, alcohols and derivatives |
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| Direct Parent | Monohydroxy bile acids, alcohols and derivatives |
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| Alternative Parents | |
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| Substituents | - Cholesterol-skeleton
- Cholestane-skeleton
- Monohydroxy bile acid, alcohol, or derivatives
- 23-oxosteroid
- Hydroxysteroid
- 3-beta-hydroxysteroid
- 3-hydroxysteroid
- Oxosteroid
- Alpha,beta-unsaturated ketone
- Cyclic alcohol
- Enone
- Acryloyl-group
- Ketone
- Secondary alcohol
- Organic oxide
- Alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- 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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