Record Information |
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Version | 2.0 |
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Created at | 2023-12-19 16:03:16 UTC |
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Updated at | 2024-09-03 04:18:32 UTC |
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NP-MRD ID | NP0332244 |
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Natural Product DOI | https://doi.org/10.57994/1423 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 11α-hydroxy-olean-1,12-dien-3-one |
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Description | 11α-Hydroxy-olean-1,12-dien-3-one belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 11α-hydroxy-olean-1,12-dien-3-one was first documented in 2024 (PMID: 38069835). Based on a literature review very few articles have been published on 11α-hydroxy-olean-1,12-dien-3-one. |
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Structure | [H][C@@]12CC(C)(C)CC[C@]1(C)CC[C@]1(C)C2=C[C@@H](O)[C@]2([H])[C@@]3(C)C=CC(=O)C(C)(C)[C@]3([H])CC[C@@]12C InChI=1S/C30H46O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)17-21(31)24-28(6)11-10-23(32)26(3,4)22(28)9-12-30(24,29)8/h10-11,17,20-22,24,31H,9,12-16,18H2,1-8H3/t20-,21+,22-,24+,27+,28-,29+,30+/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C30H46O2 |
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Average Mass | 438.6960 Da |
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Monoisotopic Mass | 438.34978 Da |
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IUPAC Name | (4aR,6aR,6bS,8aR,12aR,14R,14aR,14bS)-14-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-octadecahydropicen-3-one |
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Traditional Name | (4aR,6aR,6bS,8aR,12aR,14R,14aR,14bS)-14-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-5,6,7,8,9,10,12,12a,14,14a-decahydro-4aH-picen-3-one |
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CAS Registry Number | Not Available |
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SMILES | [H][C@@]12CC(C)(C)CC[C@]1(C)CC[C@]1(C)C2=C[C@@H](O)[C@]2([H])[C@@]3(C)C=CC(=O)C(C)(C)[C@]3([H])CC[C@@]12C |
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InChI Identifier | InChI=1S/C30H46O2/c1-25(2)13-14-27(5)15-16-29(7)19(20(27)18-25)17-21(31)24-28(6)11-10-23(32)26(3,4)22(28)9-12-30(24,29)8/h10-11,17,20-22,24,31H,9,12-16,18H2,1-8H3/t20-,21+,22-,24+,27+,28-,29+,30+/m0/s1 |
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InChI Key | XBDNXBLPIWBZMA-MNAFELPASA-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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HMBC NMR | [1H, 13C] NMR Spectrum (2D, 700 MHz, CDCl3, experimental) | guokaidts@163.com | Not Available | Kai | 2024-05-03 | View Spectrum | NOESY NMR | [1H, 1H] NMR Spectrum (2D, 700 MHz, CDCl3, experimental) | guokaidts@163.com | Not Available | Kai | 2024-05-03 | View Spectrum | HSQC NMR | [1H, 13C] NMR Spectrum (2D, 700 MHz, CDCl3, experimental) | guokaidts@163.com | Not Available | Kai | 2024-05-03 | View Spectrum | 1D_DEPT NMR | 13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental) | guokaidts@163.com | Not Available | Kai | 2024-05-03 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental) | guokaidts@163.com | Not Available | Kai | 2024-05-03 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, CDCl3, experimental) | guokaidts@163.com | Not Available | Kai | 2024-05-03 | View Spectrum | 1D_DEPT NMR | 13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental) | guokaidts@163.com | Not Available | Kai | 2024-05-03 | View Spectrum | COSY NMR | [1H, 1H] NMR Spectrum (2D, 700 MHz, CDCl3, experimental) | guokaidts@163.com | Not Available | Kai | 2024-05-03 | View Spectrum |
| Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| Chemical Shift Submissions |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 1H NMR Spectrum (1D, 700.204323735, CDCl3, simulated) | guokaidts@163.com | Not Available | Kai | 2024-05-03 | View Spectrum |
| Species |
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Species of Origin | Species Name | Source | Reference |
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deserta | | |
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Chemical Taxonomy |
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Description | This compound 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
- Cyclohexenone
- Alpha,beta-unsaturated ketone
- Enone
- Acryloyl-group
- Cyclic ketone
- Secondary alcohol
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- 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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