Record Information |
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Version | 1.0 |
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Created at | 2022-09-04 13:45:04 UTC |
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Updated at | 2022-09-04 13:45:05 UTC |
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NP-MRD ID | NP0195815 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4-hydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-3-yl 4-hydroxybenzoate |
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Description | 2-{[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4-hydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-3-yl 4-hydroxybenzoate belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. 2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4-hydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-3-yl 4-hydroxybenzoate is found in Libocedrus bidwillii. 2-{[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4-hydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-3-yl 4-hydroxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C(O)=C2)C(OC(=O)C2=CC=C(O)C=C2)C(O)C1OC(=O)C=CC1=CC=C(O)C=C1 InChI=1S/C37H30O15/c1-17-32(50-28(44)13-4-18-2-8-21(38)9-3-18)31(46)35(51-36(47)19-5-10-22(39)11-6-19)37(48-17)52-34-30(45)29-26(43)15-23(40)16-27(29)49-33(34)20-7-12-24(41)25(42)14-20/h2-17,31-32,35,37-43,46H,1H3 |
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Synonyms | Value | Source |
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2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4-hydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-3-yl 4-hydroxybenzoic acid | Generator |
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Chemical Formula | C37H30O15 |
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Average Mass | 714.6320 Da |
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Monoisotopic Mass | 714.15847 Da |
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IUPAC Name | 2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4-hydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-3-yl 4-hydroxybenzoate |
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Traditional Name | 2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-4-hydroxy-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-3-yl 4-hydroxybenzoate |
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CAS Registry Number | Not Available |
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SMILES | CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C(O)=C2)C(OC(=O)C2=CC=C(O)C=C2)C(O)C1OC(=O)C=CC1=CC=C(O)C=C1 |
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InChI Identifier | InChI=1S/C37H30O15/c1-17-32(50-28(44)13-4-18-2-8-21(38)9-3-18)31(46)35(51-36(47)19-5-10-22(39)11-6-19)37(48-17)52-34-30(45)29-26(43)15-23(40)16-27(29)49-33(34)20-7-12-24(41)25(42)14-20/h2-17,31-32,35,37-43,46H,1H3 |
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InChI Key | VJZCKTQRIDJDHL-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 terpene lactones. These are prenol lipids containing a lactone ring. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Terpene lactones |
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Direct Parent | Terpene lactones |
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Alternative Parents | |
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Substituents | - Terpene lactone
- Coumarin
- Aromatic monoterpenoid
- Benzopyran
- Bicyclic monoterpenoid
- Monoterpenoid
- 1-benzopyran
- Fatty alcohol
- Alkyl aryl ether
- Pyranone
- Pyran
- Fatty acyl
- Benzenoid
- Heteroaromatic compound
- Vinylogous ester
- Lactone
- Organoheterocyclic compound
- Oxacycle
- Ether
- Alcohol
- Primary alcohol
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen 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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