Record Information |
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Version | 1.0 |
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Created at | 2021-06-20 19:52:12 UTC |
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Updated at | 2021-06-30 00:08:37 UTC |
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NP-MRD ID | NP0036788 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (+)-(3S,7S,8S,13R,14S,17R,18R,19R,21S)-25-norfern-5(10),9-(11)-diene-3,7,+ |
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Provided By | JEOL Database |
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Description | CHEMBL2063149 belongs to the class of organic compounds known as 1-hydroxysteroids. These are steroids carrying a hydroxyl group at the 1-position of the steroid backbone. (+)-(3S,7S,8S,13R,14S,17R,18R,19R,21S)-25-norfern-5(10),9-(11)-diene-3,7,+ is found in Bambusa emeiensis and Sinocalamus aff inis. It was first documented in 2002 (PMID: 33651529). Based on a literature review very few articles have been published on CHEMBL2063149 (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 26389454) (PMID: 26389451) (PMID: 26389436). |
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Structure | [H]OC([H])([H])[C@@]12C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]4([H])C(=C([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]1([H])[C@]([H])(O[H])C([H])([H])[C@@]2([H])C([H])(C([H])([H])[H])C([H])([H])[H])C1=C(C([H])([H])[C@]4([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C1([H])[H] InChI=1S/C29H46O4/c1-16(2)19-13-22(32)25-28(6)10-9-18-17-7-8-23(33)26(3,4)20(17)14-21(31)24(18)27(28,5)11-12-29(19,25)15-30/h9,16,19,21-25,30-33H,7-8,10-15H2,1-6H3/t19-,21-,22+,23-,24-,25+,27-,28+,29+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C29H46O4 |
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Average Mass | 458.6830 Da |
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Monoisotopic Mass | 458.33961 Da |
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IUPAC Name | (1S,2S,5R,6S,8R,9R,10R,17S,21S)-5-(hydroxymethyl)-2,10,18,18-tetramethyl-6-(propan-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosa-12,14(19)-diene-8,17,21-triol |
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Traditional Name | (1S,2S,5R,6S,8R,9R,10R,17S,21S)-5-(hydroxymethyl)-6-isopropyl-2,10,18,18-tetramethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosa-12,14(19)-diene-8,17,21-triol |
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CAS Registry Number | Not Available |
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SMILES | [H]OC([H])([H])[C@@]12C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]4([H])C(=C([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]1([H])[C@]([H])(O[H])C([H])([H])[C@@]2([H])C([H])(C([H])([H])[H])C([H])([H])[H])C1=C(C([H])([H])[C@]4([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C1([H])[H] |
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InChI Identifier | InChI=1S/C29H46O4/c1-16(2)19-13-22(32)25-28(6)10-9-18-17-7-8-23(33)26(3,4)20(17)14-21(31)24(18)27(28,5)11-12-29(19,25)15-30/h9,16,19,21-25,30-33H,7-8,10-15H2,1-6H3/t19-,21-,22+,23-,24-,25+,27-,28+,29+/m0/s1 |
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InChI Key | XHVQNPUWDKXKRO-VCOJJVJASA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Predicted Spectra |
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| Not Available | 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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Classification | Not classified |
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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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