Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 08:28:48 UTC |
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Updated at | 2022-09-04 08:28:48 UTC |
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NP-MRD ID | NP0191491 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (1'r,2s,9s,9as,12'r)-16'-hydroxy-2,12'-dimethyl-2,9a-dihydro-1h-13'-oxa-2',10',17'-triazaspiro[imidazo[1,2-a]indole-9,14'-tetracyclo[10.3.2.0²,¹¹.0⁴,⁹]heptadecane]-4',6',8',10',16'-pentaene-3,3'-dione |
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Description | MLS004257388 belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring. (1'r,2s,9s,9as,12'r)-16'-hydroxy-2,12'-dimethyl-2,9a-dihydro-1h-13'-oxa-2',10',17'-triazaspiro[imidazo[1,2-a]indole-9,14'-tetracyclo[10.3.2.0²,¹¹.0⁴,⁹]heptadecane]-4',6',8',10',16'-pentaene-3,3'-dione is found in Aspergillus fumigatus. It was first documented in 2022 (PMID: 36068077). Based on a literature review a significant number of articles have been published on MLS004257388 (PMID: 36068076) (PMID: 36068075) (PMID: 36068074) (PMID: 36068073) (PMID: 36068066) (PMID: 36068064). |
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Structure | C[C@@H]1N[C@H]2N(C1=O)C1=CC=CC=C1[C@@]21C[C@H]2N3C(=O)C4=CC=CC=C4N=C3[C@@](C)(O1)N=C2O InChI=1S/C24H21N5O4/c1-12-19(31)28-16-10-6-4-8-14(16)24(22(28)25-12)11-17-18(30)27-23(2,33-24)21-26-15-9-5-3-7-13(15)20(32)29(17)21/h3-10,12,17,22,25H,11H2,1-2H3,(H,27,30)/t12-,17+,22-,23+,24-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C24H21N5O4 |
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Average Mass | 443.4630 Da |
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Monoisotopic Mass | 443.15935 Da |
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IUPAC Name | (1'R,2S,9S,9aS,12'R)-16'-hydroxy-2,12'-dimethyl-1,2,3,9a-tetrahydro-13'-oxa-2',10',17'-triazaspiro[imidazo[1,2-a]indole-9,14'-tetracyclo[10.3.2.0^{2,11}.0^{4,9}]heptadecane]-4',6',8',10',16'-pentaene-3,3'-dione |
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Traditional Name | (1'R,2S,9S,9aS,12'R)-16'-hydroxy-2,12'-dimethyl-2,9a-dihydro-1H-13'-oxa-2',10',17'-triazaspiro[imidazo[1,2-a]indole-9,14'-tetracyclo[10.3.2.0^{2,11}.0^{4,9}]heptadecane]-4',6',8',10',16'-pentaene-3,3'-dione |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H]1N[C@H]2N(C1=O)C1=CC=CC=C1[C@@]21C[C@H]2N3C(=O)C4=CC=CC=C4N=C3[C@@](C)(O1)N=C2O |
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InChI Identifier | InChI=1S/C24H21N5O4/c1-12-19(31)28-16-10-6-4-8-14(16)24(22(28)25-12)11-17-18(30)27-23(2,33-24)21-26-15-9-5-3-7-13(15)20(32)29(17)21/h3-10,12,17,22,25H,11H2,1-2H3,(H,27,30)/t12-,17+,22-,23+,24-/m0/s1 |
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InChI Key | POEYRUBMWIOMTB-QPPKQEJQSA-N |
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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 | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Diazanaphthalenes |
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Sub Class | Benzodiazines |
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Direct Parent | Quinazolines |
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Alternative Parents | |
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Substituents | - Alpha-amino acid or derivatives
- Quinazoline
- Indole or derivatives
- Meta-oxazepine
- Pyrimidone
- Imidazolidinone
- Benzenoid
- Pyrimidine
- Imidazolidine
- Heteroaromatic compound
- Tertiary carboxylic acid amide
- Carboxamide group
- Secondary carboxylic acid amide
- Lactam
- Carboxylic acid derivative
- Oxacycle
- Azacycle
- Organic oxygen compound
- Hydrocarbon derivative
- Organic nitrogen compound
- Organic oxide
- Carbonyl group
- Amine
- Organooxygen compound
- Organonitrogen compound
- 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 | - Kazawa K, Kubo T, Akishita M, Ishii S: Long-term impact of the COVID-19 pandemic on facility- and home-dwelling people with dementia: Perspectives from professionals involved in dementia care. Geriatr Gerontol Int. 2022 Sep 6. doi: 10.1111/ggi.14465. [PubMed:36068077 ]
- Arthur JD, Alamaw ED, Jampachairsri K, Sharp P, Nagamine CM, Huss MK, Pacharinsak C: Efficacy of 3 Buprenorphine Formulations for the Attenuation of Hypersensitivity after Plantar Incision in Immunodeficient NSG Mice. J Am Assoc Lab Anim Sci. 2022 Sep 6. doi: 10.30802/AALAS-JAALAS-22-000058. [PubMed:36068076 ]
- Zhu N, Liu J, Ma T, Zhang Y, Lin Y: Fully digital versus conventional workflow for horizontal ridge augmentation with intraoral block bone: A randomized controlled clinical trial. Clin Implant Dent Relat Res. 2022 Sep 6. doi: 10.1111/cid.13129. [PubMed:36068075 ]
- Gerstle EE, O'Connor K, Keenan KG, Slavens BA, Cobb SC: The Effect of Age and Fall History on Lower Extremity Neuromuscular Function During Descent of a Single Transition Step. J Aging Phys Act. 2022 Sep 5:1-8. doi: 10.1123/japa.2021-0521. [PubMed:36068074 ]
- Chipperfield SR, Bissell P: "I Hear the Music and My Spirits Lift!" Pleasure and Ballroom Dancing for Community-Dwelling Older Adults. J Aging Phys Act. 2022 Sep 5:1-13. doi: 10.1123/japa.2021-0332. [PubMed:36068073 ]
- Zhao L, Suo Z, He B, Huang Y, Liu Y, Wei M, Jin H: A fluorescent aptasensor based on nitrogen-doped carbon supported palladium and exonuclease III-assisted signal amplification for sensitive detection of AFB1. Anal Chim Acta. 2022 Sep 15;1226:340272. doi: 10.1016/j.aca.2022.340272. Epub 2022 Aug 18. [PubMed:36068066 ]
- Men X, Wu CX, Zhang X, Wei X, Ye WQ, Chen ML, Yang T, Xu ZR, Wang JH: Tracking cellular transformation of As(III) in HepG2 cells by single-cell focusing/capillary electrophoresis coupled to ICP-MS. Anal Chim Acta. 2022 Sep 15;1226:340268. doi: 10.1016/j.aca.2022.340268. Epub 2022 Aug 17. [PubMed:36068064 ]
- Ozkul C, Eldemir K, Eldemir S, Yildirim MS, Saygili F, Guclu-Gunduz A, Irkec C: Functional Performance, Leg Muscle Strength, and Core Muscle Endurance in Multiple Sclerosis Patients With Mild Disability: A Cross-Sectional Study. Motor Control. 2022 Sep 5;26(4):729-747. doi: 10.1123/mc.2021-0129. Print 2022 Oct 1. [PubMed:36068072 ]
- Pugh CF, Beaven CM, Ferguson RA, Driller MW, Palmer CD, Paton CD: Critical Power, Work Capacity, and Recovery Characteristics of Team-Pursuit Cyclists. Int J Sports Physiol Perform. 2022 Sep 6:1-8. doi: 10.1123/ijspp.2021-0478. [PubMed:36068071 ]
- Cruz JC, Rosa MA, Mores L, Carasek E, Crippa JAS, Figueiredo EC, Queiroz MEC: Magnetic restricted-access carbon nanotubes for SPME to determine cannabinoids in plasma samples by UHPLC-MS/MS. Anal Chim Acta. 2022 Sep 15;1226:340160. doi: 10.1016/j.aca.2022.340160. Epub 2022 Jul 20. [PubMed:36068070 ]
- Mi L, Lin B, Jin J, Zhang H, Chen H, Cheng Z, Wu J, Liu H: Development of an activatable red emissive fluorescent probe for imaging hydrogen disulfide upregulation in living cells and zebrafish. Anal Chim Acta. 2022 Sep 15;1226:340288. doi: 10.1016/j.aca.2022.340288. Epub 2022 Aug 22. [PubMed:36068069 ]
- Bordbar MM, Samadinia H, Sheini A, Aboonajmi J, Hashemi P, Khoshsafar H, Halabian R, Khanmohammadi A, Nobakht M Gh BF, Sharghi H, Ghanei M, Bagheri H: Visual diagnosis of COVID-19 disease based on serum metabolites using a paper-based electronic tongue. Anal Chim Acta. 2022 Sep 15;1226:340286. doi: 10.1016/j.aca.2022.340286. Epub 2022 Aug 22. [PubMed:36068068 ]
- Gwon HJ, Lim D, Nam Y, Ahn HS: Quadruple nanoelectrode assembly for simultaneous analysis of multiple redox species and its application to multi-channel scanning electrochemical microscopy. Anal Chim Acta. 2022 Sep 15;1226:340287. doi: 10.1016/j.aca.2022.340287. Epub 2022 Aug 20. [PubMed:36068067 ]
- Zou D, Li P, Yang C, Han D, Yan H: Rapid determination of perfluorinated compounds in pork samples using a molecularly imprinted phenolic resin adsorbent in dispersive solid phase extraction-liquid chromatography tandem mass spectrometry. Anal Chim Acta. 2022 Sep 15;1226:340271. doi: 10.1016/j.aca.2022.340271. Epub 2022 Aug 18. [PubMed:36068065 ]
- LOTUS database [Link]
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