| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-04 01:34:05 UTC |
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| Updated at | 2022-09-04 01:34:05 UTC |
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| NP-MRD ID | NP0185932 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (4,5-dihydroxy-6-{[8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
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| Description | (4,5-Dihydroxy-6-{[8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. (4,5-dihydroxy-6-{[8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is found in Brucea javanica. They include 1-aryltetralin lactones (4,5-dihydroxy-6-{[8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)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)OCC2OC(OC3=C(OC)C=C4CC(CO)C(CO)C(C5=CC(OC)=C(O)C(OC)=C5)C4=C3OC)C(O)C(O)C2OC(=O)C=CC2=CC=C(O)C(OC)=C2)=CC=C1O InChI=1S/C48H54O19/c1-58-32-15-24(7-11-30(32)51)9-13-38(53)64-23-37-45(66-39(54)14-10-25-8-12-31(52)33(16-25)59-2)43(56)44(57)48(65-37)67-46-36(62-5)20-26-17-28(21-49)29(22-50)40(41(26)47(46)63-6)27-18-34(60-3)42(55)35(19-27)61-4/h7-16,18-20,28-29,37,40,43-45,48-52,55-57H,17,21-23H2,1-6H3 |
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| Synonyms | | Value | Source |
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| (4,5-Dihydroxy-6-{[8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid | Generator |
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| Chemical Formula | C48H54O19 |
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| Average Mass | 934.9410 Da |
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| Monoisotopic Mass | 934.32593 Da |
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| IUPAC Name | (4,5-dihydroxy-6-{[8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
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| Traditional Name | (4,5-dihydroxy-6-{[8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-1,3-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]oxy}-3-{[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=CC(C=CC(=O)OCC2OC(OC3=C(OC)C=C4CC(CO)C(CO)C(C5=CC(OC)=C(O)C(OC)=C5)C4=C3OC)C(O)C(O)C2OC(=O)C=CC2=CC=C(O)C(OC)=C2)=CC=C1O |
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| InChI Identifier | InChI=1S/C48H54O19/c1-58-32-15-24(7-11-30(32)51)9-13-38(53)64-23-37-45(66-39(54)14-10-25-8-12-31(52)33(16-25)59-2)43(56)44(57)48(65-37)67-46-36(62-5)20-26-17-28(21-49)29(22-50)40(41(26)47(46)63-6)27-18-34(60-3)42(55)35(19-27)61-4/h7-16,18-20,28-29,37,40,43-45,48-52,55-57H,17,21-23H2,1-6H3 |
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| InChI Key | MKRYDBNUNQEYOE-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 lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. |
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| Kingdom | Organic compounds |
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| Super Class | Lignans, neolignans and related compounds |
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| Class | Lignan glycosides |
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| Sub Class | Not Available |
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| Direct Parent | Lignan glycosides |
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| Alternative Parents | |
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| Substituents | - Lignan glycoside
- 9,9p-dihydroxyaryltetralin lignan
- 1-aryltetralin lignan
- Fatty acyl glycoside of mono- or disaccharide
- Phenolic glycoside
- Fatty acyl glycoside
- Hydroxycinnamic acid or derivatives
- Cinnamic acid ester
- Alkyl glycoside
- Coumaric acid or derivatives
- Cinnamic acid or derivatives
- Glycosyl compound
- O-glycosyl compound
- Methoxyphenol
- Tetralin
- Dimethoxybenzene
- M-dimethoxybenzene
- Anisole
- Phenol ether
- Styrene
- Methoxybenzene
- Phenoxy compound
- Fatty acid ester
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Fatty acyl
- Dicarboxylic acid or derivatives
- Benzenoid
- Oxane
- Monosaccharide
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Secondary alcohol
- Carboxylic acid ester
- Organoheterocyclic compound
- Acetal
- Carboxylic acid derivative
- Ether
- Oxacycle
- Carbonyl group
- Organooxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organic oxide
- Alcohol
- 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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