Record Information |
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Version | 2.0 |
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Created at | 2022-09-04 07:55:27 UTC |
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Updated at | 2022-09-04 07:55:28 UTC |
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NP-MRD ID | NP0191095 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-({3-[2-(2-carboxy-2-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}ethyl)-4,5-dihydroxyphenyl]-3-(3,4-dihydroxyphenyl)propanoyl}oxy)-3-(3,4-dihydroxyphenyl)propanoic acid |
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Description | 2-({3-[2-(2-Carboxy-2-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}ethyl)-4,5-dihydroxyphenyl]-3-(3,4-dihydroxyphenyl)propanoyl}oxy)-3-(3,4-dihydroxyphenyl)propanoic acid belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). 2-({3-[2-(2-carboxy-2-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}ethyl)-4,5-dihydroxyphenyl]-3-(3,4-dihydroxyphenyl)propanoyl}oxy)-3-(3,4-dihydroxyphenyl)propanoic acid is found in Meehania urticifolia. 2-({3-[2-(2-Carboxy-2-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}ethyl)-4,5-dihydroxyphenyl]-3-(3,4-dihydroxyphenyl)propanoyl}oxy)-3-(3,4-dihydroxyphenyl)propanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | OC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)CC(C1=CC=C(O)C(O)=C1)C1=CC(O)=C(O)C=C1CC(OC(=O)C=CC1=CC=C(O)C(O)=C1)C(O)=O InChI=1S/C36H32O16/c37-23-5-1-17(9-26(23)40)3-8-33(45)51-32(36(49)50)14-20-13-29(43)30(44)15-21(20)22(19-4-7-25(39)28(42)12-19)16-34(46)52-31(35(47)48)11-18-2-6-24(38)27(41)10-18/h1-10,12-13,15,22,31-32,37-44H,11,14,16H2,(H,47,48)(H,49,50) |
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Synonyms | Value | Source |
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2-({3-[2-(2-carboxy-2-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}ethyl)-4,5-dihydroxyphenyl]-3-(3,4-dihydroxyphenyl)propanoyl}oxy)-3-(3,4-dihydroxyphenyl)propanoate | Generator |
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Chemical Formula | C36H32O16 |
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Average Mass | 720.6360 Da |
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Monoisotopic Mass | 720.16903 Da |
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IUPAC Name | 2-({3-[2-(2-carboxy-2-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}ethyl)-4,5-dihydroxyphenyl]-3-(3,4-dihydroxyphenyl)propanoyl}oxy)-3-(3,4-dihydroxyphenyl)propanoic acid |
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Traditional Name | 2-({3-[2-(2-carboxy-2-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}ethyl)-4,5-dihydroxyphenyl]-3-(3,4-dihydroxyphenyl)propanoyl}oxy)-3-(3,4-dihydroxyphenyl)propanoic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)C(CC1=CC=C(O)C(O)=C1)OC(=O)CC(C1=CC=C(O)C(O)=C1)C1=CC(O)=C(O)C=C1CC(OC(=O)C=CC1=CC=C(O)C(O)=C1)C(O)=O |
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InChI Identifier | InChI=1S/C36H32O16/c37-23-5-1-17(9-26(23)40)3-8-33(45)51-32(36(49)50)14-20-13-29(43)30(44)15-21(20)22(19-4-7-25(39)28(42)12-19)16-34(46)52-31(35(47)48)11-18-2-6-24(38)27(41)10-18/h1-10,12-13,15,22,31-32,37-44H,11,14,16H2,(H,47,48)(H,49,50) |
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InChI Key | RTPGOEQPYCTARL-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 depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Depsides and depsidones |
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Sub Class | Not Available |
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Direct Parent | Depsides and depsidones |
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Alternative Parents | |
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Substituents | - Depside backbone
- Diphenylmethane
- Tetracarboxylic acid or derivatives
- Cinnamic acid or derivatives
- Coumaric acid or derivatives
- Hydroxycinnamic acid or derivatives
- Cinnamic acid ester
- 3-phenylpropanoic-acid
- Catechol
- Styrene
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Fatty acid ester
- Phenol
- Fatty acyl
- Monocyclic benzene moiety
- Benzenoid
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Carboxylic acid
- Carboxylic acid derivative
- Organooxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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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