Record Information |
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Version | 2.0 |
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Created at | 2022-09-03 03:18:57 UTC |
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Updated at | 2022-09-03 03:18:57 UTC |
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NP-MRD ID | NP0167674 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-methoxy-5-{7-[(3-methylbut-2-en-1-yl)oxy]-4-oxochromen-3-yl}phenyl acetate |
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Description | 2-Methoxy-5-{7-[(3-methylbut-2-en-1-yl)oxy]-4-oxo-4H-chromen-3-yl}phenyl acetate belongs to the class of organic compounds known as 4'-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C4' atom of the isoflavone backbone. 2-methoxy-5-{7-[(3-methylbut-2-en-1-yl)oxy]-4-oxochromen-3-yl}phenyl acetate is found in Calopogonium mucunoides. It was first documented in 2022 (PMID: 36057450). Based on a literature review a significant number of articles have been published on 2-methoxy-5-{7-[(3-methylbut-2-en-1-yl)oxy]-4-oxo-4H-chromen-3-yl}phenyl acetate (PMID: 36057449) (PMID: 36057448) (PMID: 36057447) (PMID: 36057446). |
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Structure | COC1=CC=C(C=C1OC(C)=O)C1=COC2=CC(OCC=C(C)C)=CC=C2C1=O InChI=1S/C23H22O6/c1-14(2)9-10-27-17-6-7-18-21(12-17)28-13-19(23(18)25)16-5-8-20(26-4)22(11-16)29-15(3)24/h5-9,11-13H,10H2,1-4H3 |
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Synonyms | Value | Source |
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2-Methoxy-5-{7-[(3-methylbut-2-en-1-yl)oxy]-4-oxo-4H-chromen-3-yl}phenyl acetic acid | Generator |
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Chemical Formula | C23H22O6 |
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Average Mass | 394.4230 Da |
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Monoisotopic Mass | 394.14164 Da |
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IUPAC Name | 2-methoxy-5-{7-[(3-methylbut-2-en-1-yl)oxy]-4-oxo-4H-chromen-3-yl}phenyl acetate |
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Traditional Name | 2-methoxy-5-{7-[(3-methylbut-2-en-1-yl)oxy]-4-oxochromen-3-yl}phenyl acetate |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C(C=C1OC(C)=O)C1=COC2=CC(OCC=C(C)C)=CC=C2C1=O |
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InChI Identifier | InChI=1S/C23H22O6/c1-14(2)9-10-27-17-6-7-18-21(12-17)28-13-19(23(18)25)16-5-8-20(26-4)22(11-16)29-15(3)24/h5-9,11-13H,10H2,1-4H3 |
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InChI Key | QLKYJUBBIKGKSJ-UHFFFAOYSA-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 4'-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C4' atom of the isoflavone backbone. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Isoflavonoids |
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Sub Class | O-methylated isoflavonoids |
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Direct Parent | 4'-O-methylisoflavones |
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Alternative Parents | |
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Substituents | - 4p-o-methylisoflavone
- Isoflavone
- Chromone
- 1-benzopyran
- Phenol ester
- Benzopyran
- Phenoxy compound
- Methoxybenzene
- Phenol ether
- Anisole
- Pyranone
- Alkyl aryl ether
- Benzenoid
- Pyran
- Monocyclic benzene moiety
- Heteroaromatic compound
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Ether
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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 | - Micalizzi E, Vaudano AE, Ballerini A, Talami F, Giovannini G, Turchi G, Cioclu MC, Giunta L, Meletti S: Ictal Apnea: a prospective monocentric study in patients with epilepsy. Eur J Neurol. 2022 Sep 3. doi: 10.1111/ene.15547. [PubMed:36057450 ]
- Jiang S, Guo P, Heo HY, Zhang Y, Wu J, Jin Y, Laterra J, Eberhart CG, Lim M, Blakeley JO: Radiomics analysis of amide proton transfer-weighted and structural MR images for treatment response assessment in malignant gliomas. NMR Biomed. 2022 Sep 3:e4824. doi: 10.1002/nbm.4824. [PubMed:36057449 ]
- 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 ]
- Lebel V, Argiropoulos N, Robins S, Charbonneau L, Feeley N: Family-centred care and breastfeeding self-efficacy determined how ready mothers were for their infants to be discharged from a neonatal intensive care unit. Acta Paediatr. 2022 Sep 3. doi: 10.1111/apa.16538. [PubMed:36057447 ]
- 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 ]
- LOTUS database [Link]
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