Record Information |
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Version | 2.0 |
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Created at | 2021-06-21 01:00:47 UTC |
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Updated at | 2021-06-30 00:19:29 UTC |
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NP-MRD ID | NP0043673 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3beta-hydroxy-5alpha-lanosta-7,24-dien-30,9alpha-olide |
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Provided By | JEOL Database |
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Description | CHEMBL2419356 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 3beta-hydroxy-5alpha-lanosta-7,24-dien-30,9alpha-olide is found in Penares sp. It was first documented in 2002 (PMID: 33651529). Based on a literature review very few articles have been published on CHEMBL2419356 (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 26389454) (PMID: 26389451) (PMID: 26389436). |
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Structure | [H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])=C3[C@@]22OC(=O)[C@]33C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C2([H])[H])C1(C([H])([H])[H])C([H])([H])[H] InChI=1S/C30H46O3/c1-19(2)9-8-10-20(3)21-13-16-29-23-12-11-22-26(4,5)24(31)14-15-28(22,7)30(23,33-25(29)32)18-17-27(21,29)6/h9,12,20-22,24,31H,8,10-11,13-18H2,1-7H3/t20-,21-,22+,24+,27-,28+,29+,30-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C30H46O3 |
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Average Mass | 454.6950 Da |
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Monoisotopic Mass | 454.34470 Da |
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IUPAC Name | (1S,5S,7S,10S,11S,14R,15R)-7-hydroxy-6,6,10,14-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-19-oxapentacyclo[9.6.2.0^{1,14}.0^{2,11}.0^{5,10}]nonadec-2-en-18-one |
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Traditional Name | (1S,5S,7S,10S,11S,14R,15R)-7-hydroxy-6,6,10,14-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-19-oxapentacyclo[9.6.2.0^{1,14}.0^{2,11}.0^{5,10}]nonadec-2-en-18-one |
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CAS Registry Number | Not Available |
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SMILES | [H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])=C3[C@@]22OC(=O)[C@]33C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C2([H])[H])C1(C([H])([H])[H])C([H])([H])[H] |
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InChI Identifier | InChI=1S/C30H46O3/c1-19(2)9-8-10-20(3)21-13-16-29-23-12-11-22-26(4,5)24(31)14-15-28(22,7)30(23,33-25(29)32)18-17-27(21,29)6/h9,12,20-22,24,31H,8,10-11,13-18H2,1-7H3/t20-,21-,22+,24+,27-,28+,29+,30-/m1/s1 |
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InChI Key | JULMPGZSMLGYDO-CCOQSMRJSA-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, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, CDCl3, simulated) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, CDCl3, 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 | Species Name | Source | Reference |
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Penares sp. | JEOL database | - Kolesnikova, S. A., et al, J. Nat. Prod. 76, 1746 (2013)
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. |
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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 | Triterpenoids |
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Direct Parent | Triterpenoids |
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Alternative Parents | |
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Substituents | - Triterpenoid
- Cholesterol
- Cholane-skeleton
- 3-hydroxy-delta-7-steroid
- Delta-7-steroid
- Naphthofuran
- Caprolactone
- Oxepane
- Gamma butyrolactone
- Cyclic alcohol
- Tetrahydrofuran
- Carboxylic acid ester
- Secondary alcohol
- Lactone
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- Organooxygen compound
- 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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