Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 22:57:20 UTC |
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Updated at | 2022-09-05 22:57:20 UTC |
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NP-MRD ID | NP0221393 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 6-{3-[(1r)-3-ethoxy-1-(4-hydroxyphenyl)but-3-en-1-yl]-4,6-dihydroxy-2-methylphenyl}-4-methoxypyran-2-one |
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Description | CHEMBL202694 belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. 6-{3-[(1r)-3-ethoxy-1-(4-hydroxyphenyl)but-3-en-1-yl]-4,6-dihydroxy-2-methylphenyl}-4-methoxypyran-2-one is found in Aloe vera. Based on a literature review very few articles have been published on CHEMBL202694. |
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Structure | CCOC(=C)C[C@H](C1=CC=C(O)C=C1)C1=C(O)C=C(O)C(=C1C)C1=CC(OC)=CC(=O)O1 InChI=1S/C25H26O7/c1-5-31-14(2)10-19(16-6-8-17(26)9-7-16)24-15(3)25(21(28)13-20(24)27)22-11-18(30-4)12-23(29)32-22/h6-9,11-13,19,26-28H,2,5,10H2,1,3-4H3/t19-/m1/s1 |
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Synonyms | Not Available |
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Chemical Formula | C25H26O7 |
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Average Mass | 438.4760 Da |
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Monoisotopic Mass | 438.16785 Da |
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IUPAC Name | 6-{3-[(1R)-3-ethoxy-1-(4-hydroxyphenyl)but-3-en-1-yl]-4,6-dihydroxy-2-methylphenyl}-4-methoxy-2H-pyran-2-one |
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Traditional Name | 6-{3-[(1R)-3-ethoxy-1-(4-hydroxyphenyl)but-3-en-1-yl]-4,6-dihydroxy-2-methylphenyl}-4-methoxypyran-2-one |
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CAS Registry Number | Not Available |
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SMILES | CCOC(=C)C[C@H](C1=CC=C(O)C=C1)C1=C(O)C=C(O)C(=C1C)C1=CC(OC)=CC(=O)O1 |
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InChI Identifier | InChI=1S/C25H26O7/c1-5-31-14(2)10-19(16-6-8-17(26)9-7-16)24-15(3)25(21(28)13-20(24)27)22-11-18(30-4)12-23(29)32-22/h6-9,11-13,19,26-28H,2,5,10H2,1,3-4H3/t19-/m1/s1 |
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InChI Key | ILEJZSIVWGEINV-LJQANCHMSA-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 diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Diphenylmethanes |
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Direct Parent | Diphenylmethanes |
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Alternative Parents | |
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Substituents | - Diphenylmethane
- M-cresol
- Resorcinol
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Pyranone
- Toluene
- Pyran
- Heteroaromatic compound
- Vinylogous ester
- Lactone
- Organoheterocyclic compound
- Oxacycle
- Ether
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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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