Record Information |
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Version | 1.0 |
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Created at | 2022-04-28 14:26:51 UTC |
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Updated at | 2022-04-28 14:26:51 UTC |
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NP-MRD ID | NP0069118 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (+)-Aristophyllide C |
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Description | Aristophyllide C belongs to the class of organic compounds known as aristolochic acids and derivatives. These are organic heterocyclic compounds with a structure characterized by a nitrophenanthro[3,4-d][1,3]dioxole ring system substituted at position 5, 6, and 8 by a carboxyl group (or a derivative thereof), a nitro group, and a methoxy group, respectively. (+)-Aristophyllide C is found in Aristolochia heterophylla . It was first documented in 2022 (PMID: 35487651). Based on a literature review a significant number of articles have been published on Aristophyllide C (PMID: 35487648) (PMID: 35487612) (PMID: 35487609) (PMID: 35487598). |
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Structure | C[C@@H](CC1=CCC[C@](C)(C=C)[C@H]1C(=C)C=O)OC(=O)C1=C2C(=C3OCOC3=C1)C1=CC=CC=C1C=C2N(=O)=O InChI=1S/C31H29NO7/c1-5-31(4)12-8-10-21(28(31)18(2)16-33)13-19(3)39-30(34)23-15-25-29(38-17-37-25)27-22-11-7-6-9-20(22)14-24(26(23)27)32(35)36/h5-7,9-11,14-16,19,28H,1-2,8,12-13,17H2,3-4H3/t19-,28-,31-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C31H29NO7 |
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Average Mass | 527.5730 Da |
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Monoisotopic Mass | 527.19440 Da |
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IUPAC Name | (2S)-1-[(5R,6S)-5-ethenyl-5-methyl-6-(3-oxoprop-1-en-2-yl)cyclohex-1-en-1-yl]propan-2-yl 9-nitro-14,16-dioxatetracyclo[8.7.0.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,8,10,12-heptaene-11-carboxylate |
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Traditional Name | (2S)-1-[(5R,6S)-5-ethenyl-5-methyl-6-(3-oxoprop-1-en-2-yl)cyclohex-1-en-1-yl]propan-2-yl 9-nitro-14,16-dioxatetracyclo[8.7.0.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,8,10,12-heptaene-11-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | C[C@@H](CC1=CCC[C@](C)(C=C)[C@H]1C(=C)C=O)OC(=O)C1=C2C(=C3OCOC3=C1)C1=CC=CC=C1C=C2N(=O)=O |
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InChI Identifier | InChI=1S/C31H29NO7/c1-5-31(4)12-8-10-21(28(31)18(2)16-33)13-19(3)39-30(34)23-15-25-29(38-17-37-25)27-22-11-7-6-9-20(22)14-24(26(23)27)32(35)36/h5-7,9-11,14-16,19,28H,1-2,8,12-13,17H2,3-4H3/t19-,28-,31-/m0/s1 |
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InChI Key | IIBMSRRBRIHDMP-MYXMROBTSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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 aristolochic acids and derivatives. These are organic heterocyclic compounds with a structure characterized by a nitrophenanthro[3,4-d][1,3]dioxole ring system substituted at position 5, 6, and 8 by a carboxyl group (or a derivative thereof), a nitro group, and a methoxy group, respectively. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenanthrenes and derivatives |
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Sub Class | Aristolochic acids and derivatives |
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Direct Parent | Aristolochic acids and derivatives |
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Alternative Parents | |
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Substituents | - Aristolochic acid or derivatives
- 1-naphthalenecarboxylic acid or derivatives
- 1-nitronaphthalene
- 2-nitronaphthalene
- Aromatic monoterpenoid
- Monoterpenoid
- Naphthalene
- Benzodioxole
- Nitroaromatic compound
- Alpha,beta-unsaturated aldehyde
- Enal
- Carboxylic acid ester
- Organic nitro compound
- C-nitro compound
- Acetal
- Carboxylic acid derivative
- Oxacycle
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Allyl-type 1,3-dipolar organic compound
- Organic oxoazanium
- Organic oxygen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic salt
- Organopnictogen compound
- Organic oxide
- Carbonyl group
- Aldehyde
- Organonitrogen compound
- Organooxygen compound
- 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 | - Li T, Sun Y, Chen Y, Gao Y, Gao H, Liu B, Xue J, Li R, Jia X: Characterisation of two novel genes encoding Delta(9) fatty acid desaturases (CeSADs) for oleic acid accumulation in the oil-rich tuber of Cyperus esculentus. Plant Sci. 2022 Jun;319:111243. doi: 10.1016/j.plantsci.2022.111243. Epub 2022 Mar 9. [PubMed:35487651 ]
- Zhao Q, Jin K, Hu W, Qian C, Li J, Zhang W, Lou Q, Chen J: Rapid and visual monitoring of alien sequences using crop wild relatives specific oligo-painting: The case of cucumber chromosome engineering. Plant Sci. 2022 Jun;319:111199. doi: 10.1016/j.plantsci.2022.111199. Epub 2022 Feb 22. [PubMed:35487648 ]
- Kuntzen C, Bagha Z: The Use of Hepatitis C Virus-Positive Organs in Hepatitis C Virus-Negative Recipients. Clin Liver Dis. 2022 May;26(2):291-312. doi: 10.1016/j.cld.2022.01.012. Epub 2022 Apr 1. [PubMed:35487612 ]
- Heda R, Kovalic AJ, Satapathy SK: Peritransplant Renal Dysfunction in Liver Transplant Candidates. Clin Liver Dis. 2022 May;26(2):255-268. doi: 10.1016/j.cld.2022.01.010. Epub 2022 Apr 1. [PubMed:35487609 ]
- Wu DL, Wang TS, Liu HJ, Zhang W, Tong XH, Peng DY, Kong LY: Study on the mechanism of Wuzi-Yanzong-Wan-medicated serum interfering with the mitochondrial permeability transition pore in the GC-2 cell induced by atractyloside. Chin J Nat Med. 2022 Apr;20(4):282-289. doi: 10.1016/S1875-5364(22)60153-5. [PubMed:35487598 ]
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