Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 06:36:22 UTC |
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Updated at | 2022-09-04 06:36:22 UTC |
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NP-MRD ID | NP0190011 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (4r)-7-hydroxy-4-(4-hydroxyphenyl)-6-(4-methoxy-6-oxopyran-2-yl)-5-methyl-3,4-dihydro-1-benzopyran-2-one |
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Description | CHEMBL381403 belongs to the class of organic compounds known as neoflavans. These are neoflavonoids with a structure based on a 3,4-dihydro-4-aryl-2H-1-benzopyran skeleton. (4r)-7-hydroxy-4-(4-hydroxyphenyl)-6-(4-methoxy-6-oxopyran-2-yl)-5-methyl-3,4-dihydro-1-benzopyran-2-one is found in Aloe vera. It was first documented in 2022 (PMID: 36068077). Based on a literature review a significant number of articles have been published on CHEMBL381403 (PMID: 36068076) (PMID: 36068075) (PMID: 36068074) (PMID: 36068073). |
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Structure | COC1=CC(=O)OC(=C1)C1=C(O)C=C2OC(=O)C[C@H](C3=CC=C(O)C=C3)C2=C1C InChI=1S/C22H18O7/c1-11-21-15(12-3-5-13(23)6-4-12)9-20(26)29-18(21)10-16(24)22(11)17-7-14(27-2)8-19(25)28-17/h3-8,10,15,23-24H,9H2,1-2H3/t15-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C22H18O7 |
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Average Mass | 394.3790 Da |
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Monoisotopic Mass | 394.10525 Da |
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IUPAC Name | (4R)-7-hydroxy-4-(4-hydroxyphenyl)-6-(4-methoxy-2-oxo-2H-pyran-6-yl)-5-methyl-3,4-dihydro-2H-1-benzopyran-2-one |
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Traditional Name | (4R)-7-hydroxy-4-(4-hydroxyphenyl)-6-(4-methoxy-6-oxopyran-2-yl)-5-methyl-3,4-dihydro-1-benzopyran-2-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(=O)OC(=C1)C1=C(O)C=C2OC(=O)C[C@H](C3=CC=C(O)C=C3)C2=C1C |
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InChI Identifier | InChI=1S/C22H18O7/c1-11-21-15(12-3-5-13(23)6-4-12)9-20(26)29-18(21)10-16(24)22(11)17-7-14(27-2)8-19(25)28-17/h3-8,10,15,23-24H,9H2,1-2H3/t15-/m1/s1 |
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InChI Key | IZLDEMGPMNPSSR-OAHLLOKOSA-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 | Species Name | Source | Reference |
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Aloe vera | LOTUS Database | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as neoflavans. These are neoflavonoids with a structure based on a 3,4-dihydro-4-aryl-2H-1-benzopyran skeleton. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Neoflavonoids |
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Sub Class | Neoflavans |
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Direct Parent | Neoflavans |
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Alternative Parents | |
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Substituents | - Neoflavan
- 3,4-dihydrocoumarin
- Benzopyran
- 1-benzopyran
- Chromane
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Pyranone
- Phenol
- Monocyclic benzene moiety
- Benzenoid
- Pyran
- Heteroaromatic compound
- Vinylogous ester
- Carboxylic acid ester
- Lactone
- Monocarboxylic acid or derivatives
- Ether
- Organoheterocyclic compound
- Carboxylic acid derivative
- Oxacycle
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- 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 ]
- LOTUS database [Link]
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