Record Information |
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Version | 1.0 |
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Created at | 2022-09-02 15:31:45 UTC |
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Updated at | 2022-09-02 15:31:45 UTC |
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NP-MRD ID | NP0158014 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3-hydroxy-6-{3-hydroxy-4,11,12-trimethoxy-17-methyl-13-oxo-17-azatetracyclo[8.4.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5,11-tetraen-6-yl}-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,11-tetraen-13-one |
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Description | 3-Hydroxy-6-{3-hydroxy-4,11,12-trimethoxy-17-methyl-13-oxo-17-azatetracyclo[8.4.3.0¹,¹⁰.0²,⁷]Heptadeca-2(7),3,5,11-tetraen-6-yl}-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.0¹,¹⁰.0²,⁷]Heptadeca-2(7),3,5,11-tetraen-13-one belongs to the class of organic compounds known as hasubanan alkaloids. These are alkaloids with a structure based on the hasubanan skeleton, a tetracyclic propellane. 3-Hydroxy-6-{3-hydroxy-4,11,12-trimethoxy-17-methyl-13-oxo-17-azatetracyclo[8.4.3.0¹,¹⁰.0²,⁷]Heptadeca-2(7),3,5,11-tetraen-6-yl}-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.0¹,¹⁰.0²,⁷]Heptadeca-2(7),3,5,11-tetraen-13-one is a very strong basic compound (based on its pKa). |
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Structure | COC1=CC(=C2CCC34N(C)CCC3(CC(=O)C(OC)=C4OC)C2=C1O)C1=CC(OC)=C(O)C2=C1CCC13N(C)CCC21CC(=O)C(OC)=C3OC InChI=1S/C40H48N2O10/c1-41-15-13-37-19-25(43)33(49-5)35(51-7)39(37,41)11-9-21-23(17-27(47-3)31(45)29(21)37)24-18-28(48-4)32(46)30-22(24)10-12-40-36(52-8)34(50-6)26(44)20-38(30,40)14-16-42(40)2/h17-18,45-46H,9-16,19-20H2,1-8H3 |
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Synonyms | Not Available |
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Chemical Formula | C40H48N2O10 |
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Average Mass | 716.8280 Da |
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Monoisotopic Mass | 716.33090 Da |
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IUPAC Name | 3-hydroxy-6-{3-hydroxy-4,11,12-trimethoxy-17-methyl-13-oxo-17-azatetracyclo[8.4.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5,11-tetraen-6-yl}-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,11-tetraen-13-one |
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Traditional Name | 3-hydroxy-6-{3-hydroxy-4,11,12-trimethoxy-17-methyl-13-oxo-17-azatetracyclo[8.4.3.0¹,¹⁰.0²,⁷]heptadeca-2(7),3,5,11-tetraen-6-yl}-4,11,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6,11-tetraen-13-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(=C2CCC34N(C)CCC3(CC(=O)C(OC)=C4OC)C2=C1O)C1=CC(OC)=C(O)C2=C1CCC13N(C)CCC21CC(=O)C(OC)=C3OC |
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InChI Identifier | InChI=1S/C40H48N2O10/c1-41-15-13-37-19-25(43)33(49-5)35(51-7)39(37,41)11-9-21-23(17-27(47-3)31(45)29(21)37)24-18-28(48-4)32(46)30-22(24)10-12-40-36(52-8)34(50-6)26(44)20-38(30,40)14-16-42(40)2/h17-18,45-46H,9-16,19-20H2,1-8H3 |
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InChI Key | HMZIJBJMRDVVJJ-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 hasubanan alkaloids. These are alkaloids with a structure based on the hasubanan skeleton, a tetracyclic propellane. |
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Kingdom | Organic compounds |
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Super Class | Alkaloids and derivatives |
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Class | Hasubanan alkaloids |
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Sub Class | Not Available |
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Direct Parent | Hasubanan alkaloids |
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Alternative Parents | |
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Substituents | - Hasubanan skeleton
- Biphenol
- Phenanthrene
- Tetralin
- Indole or derivatives
- Anisole
- Cyclohexenone
- Aralkylamine
- Alkyl aryl ether
- N-alkylpyrrolidine
- Benzenoid
- Pyrrolidine
- Vinylogous ester
- Tertiary aliphatic amine
- Tertiary amine
- Cyclic ketone
- Ketone
- Organoheterocyclic compound
- Ether
- Azacycle
- Organic oxide
- Organonitrogen compound
- Organooxygen compound
- Organic oxygen compound
- Organopnictogen compound
- Carbonyl group
- Organic nitrogen compound
- Hydrocarbon derivative
- Amine
- 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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