Record Information |
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Version | 1.0 |
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Created at | 2022-09-08 13:43:07 UTC |
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Updated at | 2022-09-08 13:43:07 UTC |
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NP-MRD ID | NP0268554 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {5-[(6-{[5-formyl-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4-dihydroxyoxolan-3-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
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Description | {5-[(6-{[5-Formyl-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]Hexadecan-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4-dihydroxyoxolan-3-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as galanthamine-type amaryllidaceae alkaloids. These are amaryllidaceae alkaloids with a structure characterized a tetracyclic skeleton with two ortho aromatic protons in ring A. {5-[(6-{[5-formyl-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4-dihydroxyoxolan-3-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is found in Tricalysia okelensis. {5-[(6-{[5-Formyl-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]Hexadecan-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4-dihydroxyoxolan-3-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC(C=CC(=O)OCC2(O)COC(OCC3OC(OC4CCC5(C)C6CCC7CC6(CC7(O)CO)CCC5C4(C)C=O)C(O)C(O)C3O)C2O)=CC(OC)=C1O InChI=1S/C42H60O17/c1-38-11-10-29(39(2,18-43)27(38)9-12-40-15-23(6-7-28(38)40)41(51,17-40)19-44)59-36-34(49)33(48)32(47)26(58-36)16-55-37-35(50)42(52,21-57-37)20-56-30(45)8-5-22-13-24(53-3)31(46)25(14-22)54-4/h5,8,13-14,18,23,26-29,32-37,44,46-52H,6-7,9-12,15-17,19-21H2,1-4H3 |
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Synonyms | Value | Source |
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{5-[(6-{[5-formyl-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0,.0,]hexadecan-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4-dihydroxyoxolan-3-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid | Generator | {5-[(6-{[5-formyl-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4-dihydroxyoxolan-3-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid | Generator |
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Chemical Formula | C42H60O17 |
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Average Mass | 836.9250 Da |
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Monoisotopic Mass | 836.38305 Da |
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IUPAC Name | {5-[(6-{[5-formyl-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4-dihydroxyoxolan-3-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
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Traditional Name | {5-[(6-{[5-formyl-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-6-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,4-dihydroxyoxolan-3-yl}methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(C=CC(=O)OCC2(O)COC(OCC3OC(OC4CCC5(C)C6CCC7CC6(CC7(O)CO)CCC5C4(C)C=O)C(O)C(O)C3O)C2O)=CC(OC)=C1O |
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InChI Identifier | InChI=1S/C42H60O17/c1-38-11-10-29(39(2,18-43)27(38)9-12-40-15-23(6-7-28(38)40)41(51,17-40)19-44)59-36-34(49)33(48)32(47)26(58-36)16-55-37-35(50)42(52,21-57-37)20-56-30(45)8-5-22-13-24(53-3)31(46)25(14-22)54-4/h5,8,13-14,18,23,26-29,32-37,44,46-52H,6-7,9-12,15-17,19-21H2,1-4H3 |
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InChI Key | UEWHVWKUEYNHTH-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 galanthamine-type amaryllidaceae alkaloids. These are amaryllidaceae alkaloids with a structure characterized a tetracyclic skeleton with two ortho aromatic protons in ring A. |
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Kingdom | Organic compounds |
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Super Class | Alkaloids and derivatives |
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Class | Amaryllidaceae alkaloids |
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Sub Class | Galanthamine-type amaryllidaceae alkaloids |
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Direct Parent | Galanthamine-type amaryllidaceae alkaloids |
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Alternative Parents | |
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Substituents | - Galanthamine-type amaryllidaceae alkaloid
- Benzazepine
- Coumaran
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Azepine
- Benzenoid
- Trialkyl amine oxide
- Secondary alcohol
- Oxacycle
- Azacycle
- N-oxide
- Organoheterocyclic compound
- Ether
- Trisubstituted n-oxide
- Hydrocarbon derivative
- Organic zwitterion
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Alcohol
- 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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