Record Information |
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Version | 2.0 |
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Created at | 2022-09-12 01:48:51 UTC |
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Updated at | 2022-09-12 01:48:51 UTC |
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NP-MRD ID | NP0322813 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 5-hydroxy-10-(1-hydroxypropyl)-2,2-dimethyl-6-(3-methylbutanoyl)pyrano[2,3-f]chromen-8-one |
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Description | 5-Hydroxy-10-(1-hydroxypropyl)-2,2-dimethyl-6-(3-methylbutanoyl)-2H,8H-pyrano[2,3-h]chromen-8-one belongs to the class of organic compounds known as angular pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) angularly fused to a coumarin moiety. 5-hydroxy-10-(1-hydroxypropyl)-2,2-dimethyl-6-(3-methylbutanoyl)pyrano[2,3-f]chromen-8-one is found in Mesua assamica. 5-Hydroxy-10-(1-hydroxypropyl)-2,2-dimethyl-6-(3-methylbutanoyl)-2H,8H-pyrano[2,3-h]chromen-8-one is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CCC(O)C1=CC(=O)OC2=C(C(=O)CC(C)C)C(O)=C3C=CC(C)(C)OC3=C12 InChI=1S/C22H26O6/c1-6-14(23)13-10-16(25)27-21-17(13)20-12(7-8-22(4,5)28-20)19(26)18(21)15(24)9-11(2)3/h7-8,10-11,14,23,26H,6,9H2,1-5H3 |
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Synonyms | Not Available |
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Chemical Formula | C22H26O6 |
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Average Mass | 386.4440 Da |
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Monoisotopic Mass | 386.17294 Da |
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IUPAC Name | 5-hydroxy-10-(1-hydroxypropyl)-2,2-dimethyl-6-(3-methylbutanoyl)-2H,8H-pyrano[2,3-f]chromen-8-one |
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Traditional Name | 5-hydroxy-10-(1-hydroxypropyl)-2,2-dimethyl-6-(3-methylbutanoyl)pyrano[2,3-f]chromen-8-one |
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CAS Registry Number | Not Available |
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SMILES | CCC(O)C1=CC(=O)OC2=C(C(=O)CC(C)C)C(O)=C3C=CC(C)(C)OC3=C12 |
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InChI Identifier | InChI=1S/C22H26O6/c1-6-14(23)13-10-16(25)27-21-17(13)20-12(7-8-22(4,5)28-20)19(26)18(21)15(24)9-11(2)3/h7-8,10-11,14,23,26H,6,9H2,1-5H3 |
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InChI Key | KGIZIVCWFFPHEN-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 angular pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) angularly fused to a coumarin moiety. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Coumarins and derivatives |
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Sub Class | Pyranocoumarins |
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Direct Parent | Angular pyranocoumarins |
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Alternative Parents | |
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Substituents | - Angular pyranocoumarin
- 2,2-dimethyl-1-benzopyran
- Butyrophenone
- Benzopyran
- 1-benzopyran
- Aryl alkyl ketone
- Aryl ketone
- Alkyl aryl ether
- Pyranone
- Pyran
- Benzenoid
- Heteroaromatic compound
- Vinylogous acid
- Secondary alcohol
- Lactone
- Ketone
- Oxacycle
- Ether
- Organoheterocyclic compound
- Aromatic alcohol
- Alcohol
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen 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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