| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-29 01:38:49 UTC |
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| Updated at | 2022-04-29 01:38:50 UTC |
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| NP-MRD ID | NP0080639 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Hadranthine A |
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| Description | HADRANTHINE A belongs to the class of organic compounds known as benzoquinolines. These are organic compounds containing a benzene fused to a quinoline ring system. Hadranthine A is found in Duguetia hadrantha. HADRANTHINE A is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | COC1=CC=C2C(OC)=C3N(C)C(=O)C(=O)C4=C3C(=NC=C4)C2=C1 InChI=1S/C18H14N2O4/c1-20-15-13-11(16(21)18(20)22)6-7-19-14(13)12-8-9(23-2)4-5-10(12)17(15)24-3/h4-8H,1-3H3 |
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| Synonyms | | Value | Source |
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| HADRANTHINE-a | ChEMBL |
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| Chemical Formula | C18H14N2O4 |
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| Average Mass | 322.3200 Da |
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| Monoisotopic Mass | 322.09536 Da |
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| IUPAC Name | 4,8-dimethoxy-10-methyl-10,16-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2,4,6,8,13(17),14-heptaene-11,12-dione |
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| Traditional Name | 4,8-dimethoxy-10-methyl-10,16-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2,4,6,8,13(17),14-heptaene-11,12-dione |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=CC=C2C(OC)=C3N(C)C(=O)C(=O)C4=C3C(=NC=C4)C2=C1 |
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| InChI Identifier | InChI=1S/C18H14N2O4/c1-20-15-13-11(16(21)18(20)22)6-7-19-14(13)12-8-9(23-2)4-5-10(12)17(15)24-3/h4-8H,1-3H3 |
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| InChI Key | VBXQWWHNFRKNSR-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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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as benzoquinolines. These are organic compounds containing a benzene fused to a quinoline ring system. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Quinolines and derivatives |
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| Sub Class | Benzoquinolines |
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| Direct Parent | Benzoquinolines |
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| Alternative Parents | |
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| Substituents | - Benzoquinoline
- Quinolone
- Naphthalene
- Naphthyridine
- Anisole
- Aryl ketone
- Phenol ether
- Alkyl aryl ether
- Benzenoid
- Pyridine
- Heteroaromatic compound
- Tertiary carboxylic acid amide
- Carboxamide group
- Ketone
- Lactam
- Carboxylic acid derivative
- Ether
- Azacycle
- Organic oxygen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organooxygen compound
- Organonitrogen 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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