| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-06 12:10:35 UTC |
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| Updated at | 2022-09-06 12:10:35 UTC |
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| NP-MRD ID | NP0231352 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | 4-(acetyloxy)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-[(7-methoxy-2h-1,3-benzodioxol-5-yl)methyl]butyl acetate |
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| Description | 4-(Acetyloxy)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]butyl acetate belongs to the class of organic compounds known as dibenzylbutane lignans. These are lignan compounds containing a 2,3-dibenzylbutane moiety. 4-(acetyloxy)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-[(7-methoxy-2h-1,3-benzodioxol-5-yl)methyl]butyl acetate is found in Peperomia heyneana. 4-(Acetyloxy)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]butyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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| Structure | COC1=C2OCOC2=CC(CC(COC(C)=O)C(COC(C)=O)CC2=CC(OC)=C(O)C(OC)=C2)=C1 InChI=1S/C26H32O10/c1-15(27)33-12-19(6-17-8-21(30-3)25(29)22(9-17)31-4)20(13-34-16(2)28)7-18-10-23(32-5)26-24(11-18)35-14-36-26/h8-11,19-20,29H,6-7,12-14H2,1-5H3 |
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| Synonyms | | Value | Source |
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| 4-(Acetyloxy)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]butyl acetic acid | Generator |
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| Chemical Formula | C26H32O10 |
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| Average Mass | 504.5320 Da |
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| Monoisotopic Mass | 504.19955 Da |
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| IUPAC Name | 4-(acetyloxy)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]butyl acetate |
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| Traditional Name | 4-(acetyloxy)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]butyl acetate |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=C2OCOC2=CC(CC(COC(C)=O)C(COC(C)=O)CC2=CC(OC)=C(O)C(OC)=C2)=C1 |
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| InChI Identifier | InChI=1S/C26H32O10/c1-15(27)33-12-19(6-17-8-21(30-3)25(29)22(9-17)31-4)20(13-34-16(2)28)7-18-10-23(32-5)26-24(11-18)35-14-36-26/h8-11,19-20,29H,6-7,12-14H2,1-5H3 |
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| InChI Key | FICCPYUKEDKDOE-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 dibenzylbutane lignans. These are lignan compounds containing a 2,3-dibenzylbutane moiety. |
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| Kingdom | Organic compounds |
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| Super Class | Lignans, neolignans and related compounds |
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| Class | Dibenzylbutane lignans |
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| Sub Class | Not Available |
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| Direct Parent | Dibenzylbutane lignans |
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| Alternative Parents | |
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| Substituents | - Dibenzylbutane lignan skeleton
- M-dimethoxybenzene
- Dimethoxybenzene
- Methoxyphenol
- Benzodioxole
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- Alkyl aryl ether
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Carboxylic acid ester
- Ether
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Acetal
- Organic oxygen compound
- Carbonyl group
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- 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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