Record Information |
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Version | 1.0 |
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Created at | 2022-09-03 21:45:06 UTC |
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Updated at | 2022-09-03 21:45:06 UTC |
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NP-MRD ID | NP0182932 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 5-(2-{[(6-bromo-1h-indol-3-yl)(hydroxy)methylidene]amino}-2-carboxyethyl)-1,3-dimethyl-4-(methylsulfanyl)imidazol-1-ium |
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Description | Leptoclidamine C belongs to the class of organic compounds known as histidine and derivatives. Histidine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. It was first documented in 2022 (PMID: 36057448). Based on a literature review a significant number of articles have been published on Leptoclidamine C (PMID: 36057446) (PMID: 36057391) (PMID: 36057429) (PMID: 36057415) (PMID: 36057372) (PMID: 36057360). |
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Structure | CSC1=C(CC(N=C(O)C2=CNC3=CC(Br)=CC=C23)C(O)=O)[N+](C)=CN1C InChI=1S/C18H19BrN4O3S/c1-22-9-23(2)17(27-3)15(22)7-14(18(25)26)21-16(24)12-8-20-13-6-10(19)4-5-11(12)13/h4-6,8-9,14H,7H2,1-3H3,(H2-,20,21,24,25,26)/p+1 |
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Synonyms | Not Available |
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Chemical Formula | C18H20BrN4O3S |
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Average Mass | 452.3500 Da |
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Monoisotopic Mass | 451.04340 Da |
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IUPAC Name | 4-(2-{[(6-bromo-1H-indol-3-yl)(hydroxy)methylidene]amino}-2-carboxyethyl)-1,3-dimethyl-5-(methylsulfanyl)-1H-imidazol-3-ium |
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Traditional Name | 5-(2-{[(6-bromo-1H-indol-3-yl)(hydroxy)methylidene]amino}-2-carboxyethyl)-1,3-dimethyl-4-(methylsulfanyl)imidazol-1-ium |
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CAS Registry Number | Not Available |
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SMILES | CSC1=C(CC(N=C(O)C2=CNC3=CC(Br)=CC=C23)C(O)=O)[N+](C)=CN1C |
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InChI Identifier | InChI=1S/C18H19BrN4O3S/c1-22-9-23(2)17(27-3)15(22)7-14(18(25)26)21-16(24)12-8-20-13-6-10(19)4-5-11(12)13/h4-6,8-9,14H,7H2,1-3H3,(H2-,20,21,24,25,26)/p+1 |
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InChI Key | IMJGQOWJIAOTIQ-UHFFFAOYSA-O |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as histidine and derivatives. Histidine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Amino acids, peptides, and analogues |
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Direct Parent | Histidine and derivatives |
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Alternative Parents | |
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Substituents | - Histidine or derivatives
- N-acyl-alpha-amino acid
- N-acyl-alpha amino acid or derivatives
- Indolecarboxamide derivative
- Indolecarboxylic acid derivative
- Indole
- Indole or derivatives
- Aryl thioether
- Pyrrole-3-carboxamide
- Pyrrole-3-carboxylic acid or derivatives
- Alkylarylthioether
- Benzenoid
- Aryl bromide
- Aryl halide
- N-substituted imidazole
- Substituted pyrrole
- Azole
- Imidazole
- Heteroaromatic compound
- Vinylogous amide
- Pyrrole
- Secondary carboxylic acid amide
- Carboxamide group
- Organoheterocyclic compound
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Sulfenyl compound
- Azacycle
- Thioether
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organic nitrogen compound
- Carbonyl group
- Organooxygen compound
- Organosulfur compound
- Organonitrogen compound
- Organohalogen compound
- Organobromide
- Organic cation
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic 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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General References | - Agarwal K, Saikia P, Podder I: Metabolic syndrome and Dyslipidemia in xanthelasma palpebrarum and associated risk-factors- a case-control study. J Cosmet Dermatol. 2022 Sep 3. doi: 10.1111/jocd.15353. [PubMed:36057448 ]
- Park JI, Kim SJ, Kim YJ, Lee SJ: Protective role of Caesalpinia sappan extract and its main component brazilin against blue light-induced damage in human fibroblasts. J Cosmet Dermatol. 2022 Sep 3. doi: 10.1111/jocd.15354. [PubMed:36057446 ]
- Nyman AL, Jivani S, Jazwa A, Heath E, Redmon PB, Sinha B, Hayat MJ, Eriksen MP: Student tobacco use, secondhand smoke exposure, and policy beliefs before and after implementation of a tobacco-free campus policy: Analysis of five U.S. college and university campuses. Prev Med. 2022 Oct;163:107238. doi: 10.1016/j.ypmed.2022.107238. Epub 2022 Aug 31. [PubMed:36057391 ]
- Zhang Y, Ni M, Zhang P, Bai Y, Zhou B, Zheng J, Cui Z: Identification and functional characterization of C-type lectins and crustins provide new insights into the immune response of Portunus trituberculatus. Fish Shellfish Immunol. 2022 Oct;129:170-181. doi: 10.1016/j.fsi.2022.08.070. Epub 2022 Aug 31. [PubMed:36057429 ]
- Kawamata T, Tanino Y, Nikaido T, Minemura H, Sato Y, Togawa R, Watanabe N, Yamada R, Sato R, Onuma T, Tomita H, Saito M, Rikimaru M, Suzuki Y, Tsukada Y, Nakamura K, Kanemitsu K, Iseki K, Shibata Y: Clinical effect of early administration of tocilizumab following the initiation of corticosteroid therapy for patients with COVID-19. J Infect Chemother. 2022 Dec;28(12):1639-1644. doi: 10.1016/j.jiac.2022.08.021. Epub 2022 Aug 31. [PubMed:36057415 ]
- Neri-Castro E, Zarzosa V, Colis-Torres A, Fry BG, Olvera-Rodriguez A, Jones J, Reyes-Velasco J, Zamudio F, Borja M, Alagon A, Lomonte B: Proteomic and toxicological characterization of the venoms of the most enigmatic group of rattlesnakes: The long-tailed rattlesnakes. Biochimie. 2022 Aug 31. pii: S0300-9084(22)00219-X. doi: 10.1016/j.biochi.2022.08.015. [PubMed:36057372 ]
- Bora RE, Genc Bilgicli H, Uc EM, Alagoz MA, Zengin M, Gulcin I: Synthesis, characterization, evaluation of metabolic enzyme inhibitors and in silico studies of thymol based 2-amino thiol and sulfonic acid compounds. Chem Biol Interact. 2022 Oct 1;366:110134. doi: 10.1016/j.cbi.2022.110134. Epub 2022 Aug 31. [PubMed:36057360 ]
- Kumar V, van Rensburg W, Snoep JL, Paradies HH, Borrageiro C, de Villiers C, Singh R, Joshi KB, Rautenbach M: Antimicrobial nano-assemblies of tryptocidine C, a tryptophan-rich cyclic decapeptide, from ethanolic solutions. Biochimie. 2022 Aug 31. pii: S0300-9084(22)00221-8. doi: 10.1016/j.biochi.2022.08.017. [PubMed:36057373 ]
- ALJuhani WS, Aljohani AY: Complete chloroplast genome of the medicinal plant Cleome paradoxa R.Br. Ex DC: Comparative analysis, and phylogenetic relationships among the members of Cleomaceae. Gene. 2022 Dec 15;845:146851. doi: 10.1016/j.gene.2022.146851. Epub 2022 Aug 31. [PubMed:36057366 ]
- Pereira F, de Annunzio SR, Lopes TA, de Oliveira KT, Cilli EM, Barbugli PA, Fontana CR: Efficacy of the combination of P5 peptide and photodynamic therapy mediated by bixin and chlorin-e6 against Cutibacterium acnes biofilm. Photodiagnosis Photodyn Ther. 2022 Aug 31;40:103104. doi: 10.1016/j.pdpdt.2022.103104. [PubMed:36057364 ]
- LOTUS database [Link]
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