Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 02:37:56 UTC |
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Updated at | 2022-09-04 02:37:56 UTC |
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NP-MRD ID | NP0186687 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3-hydroxy-1-{4-methyl-9h-pyrido[3,4-b]indol-1-yl}-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]propan-1-one |
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Description | Oxopropaline A belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole. Oxopropaline A is a strong basic compound (based on its pKa). |
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Structure | CC1OC(OC(CO)C(=O)C2=NC=C(C)C3=C2NC2=C3C=CC=C2)C(O)C(O)C1O InChI=1S/C21H24N2O7/c1-9-7-22-16(15-14(9)11-5-3-4-6-12(11)23-15)18(26)13(8-24)30-21-20(28)19(27)17(25)10(2)29-21/h3-7,10,13,17,19-21,23-25,27-28H,8H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C21H24N2O7 |
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Average Mass | 416.4300 Da |
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Monoisotopic Mass | 416.15835 Da |
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IUPAC Name | 3-hydroxy-1-{4-methyl-9H-pyrido[3,4-b]indol-1-yl}-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]propan-1-one |
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Traditional Name | 3-hydroxy-1-{4-methyl-9H-pyrido[3,4-b]indol-1-yl}-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]propan-1-one |
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CAS Registry Number | Not Available |
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SMILES | CC1OC(OC(CO)C(=O)C2=NC=C(C)C3=C2NC2=C3C=CC=C2)C(O)C(O)C1O |
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InChI Identifier | InChI=1S/C21H24N2O7/c1-9-7-22-16(15-14(9)11-5-3-4-6-12(11)23-15)18(26)13(8-24)30-21-20(28)19(27)17(25)10(2)29-21/h3-7,10,13,17,19-21,23-25,27-28H,8H2,1-2H3 |
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InChI Key | KASBSLTUMGOYEE-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as harmala alkaloids. Harmala alkaloids are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole. |
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Kingdom | Organic compounds |
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Super Class | Alkaloids and derivatives |
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Class | Harmala alkaloids |
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Sub Class | Not Available |
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Direct Parent | Harmala alkaloids |
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Alternative Parents | |
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Substituents | - Harman
- Beta-carboline
- Pyridoindole
- Hexose monosaccharide
- Glycosyl compound
- O-glycosyl compound
- Indole
- Indole or derivatives
- Aryl ketone
- Aryl alkyl ketone
- Methylpyridine
- Beta-hydroxy ketone
- Monosaccharide
- Oxane
- Pyridine
- Benzenoid
- Vinylogous amide
- Pyrrole
- Heteroaromatic compound
- Secondary alcohol
- Ketone
- Azacycle
- Organoheterocyclic compound
- Polyol
- Acetal
- Oxacycle
- Organic nitrogen compound
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organonitrogen compound
- Organooxygen compound
- Primary alcohol
- 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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