| Record Information |
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| Version | 2.0 |
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| Created at | 2020-12-09 00:57:21 UTC |
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| Updated at | 2021-07-15 16:47:26 UTC |
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| NP-MRD ID | NP0003809 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Pyridindolol |
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| Provided By | NPAtlas |
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| Description | Pyridindolol is found in Streptomyces alboverticillatus and Streptomyces parvulus. Pyridindolol was first documented in 1975 (PMID: 1150547). Based on a literature review very few articles have been published on 1-[3-(hydroxymethyl)-9H-pyrido[3,4-b]indol-1-yl]ethane-1,2-diol. |
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| Structure | [H]OC([H])([H])C1=C([H])C2=C(N([H])C3=C([H])C([H])=C([H])C([H])=C23)C(=N1)[C@@]([H])(O[H])C([H])([H])O[H] InChI=1S/C14H14N2O3/c17-6-8-5-10-9-3-1-2-4-11(9)16-13(10)14(15-8)12(19)7-18/h1-5,12,16-19H,6-7H2/t12-/m0/s1 |
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| Synonyms | | Value | Source |
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| Pyridindolol monohydrochloride | MeSH | | 1-(1(R),2-Dihydroxyethyl)-3-hydroxymethyl-9H-pyrido(3,4-b)indole | MeSH | | Pyridindolol monohydrobromide | MeSH |
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| Chemical Formula | C14H14N2O3 |
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| Average Mass | 258.2770 Da |
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| Monoisotopic Mass | 258.10044 Da |
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| IUPAC Name | (1R)-1-[3-(hydroxymethyl)-9H-pyrido[3,4-b]indol-1-yl]ethane-1,2-diol |
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| Traditional Name | (1R)-1-[3-(hydroxymethyl)-9H-pyrido[3,4-b]indol-1-yl]ethane-1,2-diol |
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| CAS Registry Number | Not Available |
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| SMILES | OCC(O)C1=C2NC3=CC=CC=C3C2=CC(CO)=N1 |
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| InChI Identifier | InChI=1S/C14H14N2O3/c17-6-8-5-10-9-3-1-2-4-11(9)16-13(10)14(15-8)12(19)7-18/h1-5,12,16-19H,6-7H2 |
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| InChI Key | VAKXHGQDPLEUTH-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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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| Species Where Detected | |
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| Chemical Taxonomy |
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| Description | This compound belongs to the class of organic compounds known as harmala alkaloids. These 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
- Indole
- Indole or derivatives
- Benzenoid
- Pyridine
- Pyrrole
- Heteroaromatic compound
- Secondary alcohol
- Organoheterocyclic compound
- Azacycle
- Aromatic alcohol
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Organonitrogen compound
- Alcohol
- Organic oxygen compound
- Organic nitrogen 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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