Record Information |
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Version | 1.0 |
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Created at | 2021-06-21 00:47:47 UTC |
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Updated at | 2021-06-30 00:19:00 UTC |
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NP-MRD ID | NP0043370 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | stelleracin E |
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Provided By | JEOL Database![JEOL Logo](/attributions/jeol_logo.png) |
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Description | Stelleracin e belongs to the class of organic compounds known as phorbol esters. These are tigliane diterpenoids which are esters of phorbol. Thus, stelleracin e is considered to be an isoprenoid. stelleracin E is found in Stellera chamaejasme. It was first documented in 2021 (PMID: 34388854). Based on a literature review a significant number of articles have been published on Stelleracin e (PMID: 34388836) (PMID: 34388742) (PMID: 34388675) (PMID: 34388673) (PMID: 34388646) (PMID: 34388644). |
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Structure | [H]OO[C@@]1([H])C(=C([H])[C@]2(O[H])C(=O)C(=C([H])[C@@]2([H])[C@@]2(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@]3(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])([C@]12[H])C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H] InChI=1S/C35H46O10/c1-6-7-8-9-13-16-25(37)44-35-28(32(35,4)5)26-27(45-42)23(19-36)18-33(40)24(17-20(2)29(33)38)34(26,41)21(3)30(35)43-31(39)22-14-11-10-12-15-22/h10-12,14-15,17-18,21,24,26-28,30,36,40-42H,6-9,13,16,19H2,1-5H3/t21-,24-,26+,27+,28-,30-,33-,34+,35-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C35H46O10 |
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Average Mass | 626.7430 Da |
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Monoisotopic Mass | 626.30910 Da |
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IUPAC Name | (1R,2S,6R,9R,10R,11R,13S,14R,15R)-9-hydroperoxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-(octanoyloxy)-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,7-dien-14-yl benzoate |
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Traditional Name | (1R,2S,6R,9R,10R,11R,13S,14R,15R)-9-hydroperoxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-(octanoyloxy)-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,7-dien-14-yl benzoate |
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CAS Registry Number | Not Available |
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SMILES | [H]OO[C@@]1([H])C(=C([H])[C@]2(O[H])C(=O)C(=C([H])[C@@]2([H])[C@@]2(O[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@]3(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])([C@]12[H])C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H] |
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InChI Identifier | InChI=1S/C35H46O10/c1-6-7-8-9-13-16-25(37)44-35-28(32(35,4)5)26-27(45-42)23(19-36)18-33(40)24(17-20(2)29(33)38)34(26,41)21(3)30(35)43-31(39)22-14-11-10-12-15-22/h10-12,14-15,17-18,21,24,26-28,30,36,40-42H,6-9,13,16,19H2,1-5H3/t21-,24-,26+,27+,28-,30-,33-,34+,35-/m1/s1 |
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InChI Key | JEJIRRUCWWRJQY-PUZDGFOXSA-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, 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, 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, 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, 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 | Species Name | Source | Reference |
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Stellera chamaejasme | JEOL database | - Asada, Y., et al, J. Nat. Prod. 76, 852 (2013)
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phorbol esters. These are tigliane diterpenoids which are esters of phorbol. |
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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 | Diterpenoids |
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Direct Parent | Phorbol esters |
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Alternative Parents | |
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Substituents | - Phorbol ester
- Benzoate ester
- Benzoic acid or derivatives
- Benzoyl
- Fatty acid ester
- Monocyclic benzene moiety
- Fatty acyl
- Benzenoid
- Dicarboxylic acid or derivatives
- Tertiary alcohol
- Cyclic alcohol
- Carboxylic acid ester
- Ketone
- Hydroperoxide
- Peroxol
- Carboxylic acid derivative
- Alkyl hydroperoxide
- Primary alcohol
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- 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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General References | - Inata H, Tominaga M, Sasaki M, Kuribayashi Y, Sodeoka N, Katakami A, Nishizaki O: Estimation of imaging intervals and intra-fraction displacement in CyberKnife image-guided radiotherapy for intracranial lesions. Med Phys. 2021 Aug 13. doi: 10.1002/mp.15169. [PubMed:34388854 ]
- Dubath C, Piras M, Gholam M, Laaboub N, Grosu C, Sentissi O, Gamma F, Solida A, von Gunten A, Conus P, Eap CB: Effect of Quetiapine, from Low to High Dose, on Weight and Metabolic Traits: Results from a Prospective Cohort Study. Pharmacopsychiatry. 2021 Aug 13. doi: 10.1055/a-1525-2820. [PubMed:34388836 ]
- Arafat MM, Dinan B, Haseeb ASMA, Akbar SA, Rahman BMA, Rozali S, Naher S: Growth of 1D TiO2nanostructures on Ti substrates incorporated with residual stress through humid oxidation and their characterizations. Nanotechnology. 2021 Aug 13. doi: 10.1088/1361-6528/ac1d77. [PubMed:34388742 ]
- Yu Z, Koppelman GH, Hoek G, Kerckhoffs J, Vonk JM, Vermeulen R, Gehring U: Ultrafine particles, particle components and lung function at age 16 years: The PIAMA birth cohort study. Environ Int. 2021 Aug 10;157:106792. doi: 10.1016/j.envint.2021.106792. [PubMed:34388675 ]
- Vennelakanti V, Nazemi A, Mehmood R, Steeves AH, Kulik HJ: Harder, better, faster, stronger: Large-scale QM and QM/MM for predictive modeling in enzymes and proteins. Curr Opin Struct Biol. 2021 Aug 10;72:9-17. doi: 10.1016/j.sbi.2021.07.004. [PubMed:34388673 ]
- Li X, Clark S, Floess E, Baumgartner J, Bond T, Carter E: Personal exposure to PM2.5 of indoor and outdoor origin in two neighboring Chinese communities with contrasting household fuel use patterns. Sci Total Environ. 2021 Aug 6;800:149421. doi: 10.1016/j.scitotenv.2021.149421. [PubMed:34388646 ]
- Cigankova H, Mikuska P, Hegrova J, Krajcovic J: Comparison of oxidative potential of PM1 and PM2.5 urban aerosol and bioaccessibility of associated elements in three simulated lung fluids. Sci Total Environ. 2021 Aug 5;800:149502. doi: 10.1016/j.scitotenv.2021.149502. [PubMed:34388644 ]
- Guo H, Wang Y, Tian L, Wei W, Zhu T, Liu Y: Insight into the enhancing short-chain fatty acids (SCFAs) production from waste activated sludge via polyoxometalates pretreatment: Mechanisms and implications. Sci Total Environ. 2021 Jul 31;800:149392. doi: 10.1016/j.scitotenv.2021.149392. [PubMed:34388643 ]
- Hawkins B, Durrance-Bagale A, Walls H: Co-regulation and alcohol industry political strategy: A case study of the Public Health England-Drinkaware Drink Free Days Campaign. Soc Sci Med. 2021 Jun 24;285:114175. doi: 10.1016/j.socscimed.2021.114175. [PubMed:34388623 ]
- Wiese LK, Love T, Goodman R: Responding to a simulated disaster in the virtual or live classroom: Is there a difference in BSN student learning? Nurse Educ Pract. 2021 Aug 3;55:103170. doi: 10.1016/j.nepr.2021.103170. [PubMed:34388615 ]
- Deschenes S, Tate K, Scott SD, Kunyk D: Recommendations for navigating the experiences of moral distress: A scoping review. Int J Nurs Stud. 2021 Jul 10;122:104035. doi: 10.1016/j.ijnurstu.2021.104035. [PubMed:34388610 ]
- Bianconi V, Mannarino MR, Figorilli F, Cosentini E, Batori G, Marini E, Lombardini R, Gargaro M, Fallarino F, Scarponi AM, Sahebkar A, Pirro M: Prevalence of vitamin D deficiency and its prognostic impact on patients hospitalized with COVID-19. Nutrition. 2021 Jul 1;91-92:111408. doi: 10.1016/j.nut.2021.111408. [PubMed:34388589 ]
- Beigmohammadi MT, Bitarafan S, Abdollahi A, Amoozadeh L, Salahshour F, Mahmoodi Ali Abadi M, Soltani D, Motallebnejad ZA: The association between serum levels of micronutrients and the severity of disease in patients with COVID-19. Nutrition. 2021 Jun 24;91-92:111400. doi: 10.1016/j.nut.2021.111400. [PubMed:34388583 ]
- Alqraini FM, Alasim KN: Distance Education for d/Deaf and Hard of Hearing Students during the COVID-19 Pandemic in Saudi Arabia: Challenges and Support. Res Dev Disabil. 2021 Aug 10;117:104059. doi: 10.1016/j.ridd.2021.104059. [PubMed:34388577 ]
- Diaz D, Nickel O, Moraga N, Catalan RE, Retamal MJ, Zelada H, Cisternas M, Meissner R, Huber P, Corrales TP, Volkmann UG: How water wets and self-hydrophilizes nanopatterns of physisorbed hydrocarbons. J Colloid Interface Sci. 2021 Jul 26;606(Pt 1):57-66. doi: 10.1016/j.jcis.2021.07.121. [PubMed:34388573 ]
- Asada, Y., et al. (2013). Asada, Y., et al, J. Nat. Prod. 76, 852 (2013). J. Nat. Prod..
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