Record Information |
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Version | 1.0 |
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Created at | 2021-06-20 22:35:07 UTC |
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Updated at | 2021-06-30 00:14:18 UTC |
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NP-MRD ID | NP0040413 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | parkeol acetate |
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Provided By | JEOL Database |
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Description | Parkeyl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. parkeol acetate is found in Oryza sativa L. and Rhaponticum carthamoides. It was first documented in 2021 (PMID: 34130153). Based on a literature review a significant number of articles have been published on Parkeyl acetate (PMID: 34130147) (PMID: 34129611) (PMID: 34129187) (PMID: 34128846). |
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Structure | [H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]3([H])C(=C([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H] InChI=1S/C32H52O2/c1-21(2)11-10-12-22(3)24-15-19-32(9)26-13-14-27-29(5,6)28(34-23(4)33)17-18-30(27,7)25(26)16-20-31(24,32)8/h11,16,22,24,26-28H,10,12-15,17-20H2,1-9H3/t22-,24-,26-,27+,28+,30-,31-,32+/m1/s1 |
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Synonyms | Value | Source |
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Parkeyl acetic acid | Generator |
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Chemical Formula | C32H52O2 |
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Average Mass | 468.7660 Da |
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Monoisotopic Mass | 468.39673 Da |
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IUPAC Name | (2S,5S,7R,10S,11S,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-5-yl acetate |
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Traditional Name | (2S,5S,7R,10S,11S,14R,15R)-2,6,6,11,15-pentamethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-en-5-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | [H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]3([H])C(=C([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H] |
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InChI Identifier | InChI=1S/C32H52O2/c1-21(2)11-10-12-22(3)24-15-19-32(9)26-13-14-27-29(5,6)28(34-23(4)33)17-18-30(27,7)25(26)16-20-31(24,32)8/h11,16,22,24,26-28H,10,12-15,17-20H2,1-9H3/t22-,24-,26-,27+,28+,30-,31-,32+/m1/s1 |
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InChI Key | LUYVRICDGSTYQC-ALOSQCKVSA-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, 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, 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, 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, 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 | |
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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
- Cholestane-skeleton
- Steroid ester
- 14-alpha-methylsteroid
- Steroid
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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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General References | - Soleimani M, Zou K, Sunderland K, Struss W, Eigl BJ, Nappi L, Kollmannsberger CK, Finch D, Noonan K, Vergidis J, Zulfiqar M, Chi KN, Khalaf DJ: Effectiveness of first-line abiraterone versus enzalutamide among patients >/=80 years of age with metastatic castration-resistant prostate cancer: A retrospective propensity score-weighted comparative cohort study. Eur J Cancer. 2021 Jul;152:215-222. doi: 10.1016/j.ejca.2021.05.003. Epub 2021 Jun 12. [PubMed:34130153 ]
- Konig IFM, Reis AC, Goncalves RRP, Oliveira MVS, Silva CM, Melo DS, Peconick AP, Thomasi SS, Remedio RN: Repellent activity of acetylcarvacrol and its effects on salivary gland morphology in unfed Rhipicephalus sanguineus sensu lato ticks (Acari: Ixodidae). Ticks Tick Borne Dis. 2021 Sep;12(5):101760. doi: 10.1016/j.ttbdis.2021.101760. Epub 2021 Jun 4. [PubMed:34130147 ]
- Ronan P, Kroukamp O, Liss SN, Wolfaardt G: Interaction between CO2-consuming autotrophy and CO2-producing heterotrophy in non-axenic phototrophic biofilms. PLoS One. 2021 Jun 15;16(6):e0253224. doi: 10.1371/journal.pone.0253224. eCollection 2021. [PubMed:34129611 ]
- Kolesov DV, Ivanova VO, Sokolinskaya EL, Kost LA, Balaban PM, Lukyanov KA, Nikitin ES, Bogdanov AM: Impacts of OrX and cAMP-insensitive Orco to the insect olfactory heteromer activity. Mol Biol Rep. 2021 May;48(5):4549-4561. doi: 10.1007/s11033-021-06480-0. Epub 2021 Jun 11. [PubMed:34129187 ]
- Fu J, Yao R, Yong W: A case report of prenatal diagnosis of fetal alloimmune thrombocytopenia: A CARE-compliant article. Medicine (Baltimore). 2021 Jun 18;100(24):e26092. doi: 10.1097/MD.0000000000026092. [PubMed:34128846 ]
- Ito, R., et al. (2011). Ito, R., et al, Org. Let. 13, 2678 (2011). Org. Lett..
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