| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-29 06:28:55 UTC |
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| Updated at | 2022-04-29 06:28:55 UTC |
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| NP-MRD ID | NP0086113 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Triptobenzene Q |
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| Description | Methyl (2S,4aS,10aS)-8-hydroxy-4a-methyl-1-methylidene-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-2-carboxylate belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. Triptobenzene Q is found in Tripterygium wilfordii . Based on a literature review very few articles have been published on methyl (2S,4aS,10aS)-8-hydroxy-4a-methyl-1-methylidene-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-2-carboxylate. |
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| Structure | [H][C@@]12CCC3=C(O)C(=CC=C3[C@@]1(C)CC[C@H](C(=O)OC)C2=C)C(C)C InChI=1S/C21H28O3/c1-12(2)14-6-9-18-16(19(14)22)7-8-17-13(3)15(20(23)24-5)10-11-21(17,18)4/h6,9,12,15,17,22H,3,7-8,10-11H2,1-2,4-5H3/t15-,17-,21-/m0/s1 |
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| Synonyms | | Value | Source |
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| Methyl (2S,4as,10as)-8-hydroxy-4a-methyl-1-methylidene-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-2-carboxylic acid | Generator |
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| Chemical Formula | C21H28O3 |
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| Average Mass | 328.4520 Da |
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| Monoisotopic Mass | 328.20384 Da |
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| IUPAC Name | methyl (2S,4aS,10aS)-8-hydroxy-4a-methyl-1-methylidene-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-2-carboxylate |
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| Traditional Name | methyl (2S,4aS,10aS)-8-hydroxy-7-isopropyl-4a-methyl-1-methylidene-2,3,4,9,10,10a-hexahydrophenanthrene-2-carboxylate |
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| CAS Registry Number | Not Available |
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| SMILES | [H][C@@]12CCC3=C(O)C(=CC=C3[C@@]1(C)CC[C@H](C(=O)OC)C2=C)C(C)C |
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| InChI Identifier | InChI=1S/C21H28O3/c1-12(2)14-6-9-18-16(19(14)22)7-8-17-13(3)15(20(23)24-5)10-11-21(17,18)4/h6,9,12,15,17,22H,3,7-8,10-11H2,1-2,4-5H3/t15-,17-,21-/m0/s1 |
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| InChI Key | KQXBCLPCINRICY-WJPUGNRLSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. |
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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 | Oxosteroids |
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| Direct Parent | Oxosteroids |
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| Alternative Parents | |
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| Substituents | - Abietane diterpenoid
- Diterpenoid
- 17-oxosteroid
- Oxosteroid
- Phenanthrene
- Hydrophenanthrene
- Tetralin
- 1-hydroxy-4-unsubstituted benzenoid
- Benzenoid
- Methyl ester
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Carbonyl group
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Aromatic homopolycyclic compound
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| Molecular Framework | Aromatic 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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