| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-09 10:10:17 UTC |
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| Updated at | 2022-09-09 10:10:17 UTC |
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| NP-MRD ID | NP0283068 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | methyl 11-(acetyloxy)-10-hydroxy-8-methoxy-14-(4-methoxyphenyl)-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.0³,⁷.0¹⁰,¹⁴]pentadeca-1(9),2,7-triene-12-carboxylate |
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| Description | Methyl 11-(acetyloxy)-10-hydroxy-8-methoxy-14-(4-methoxyphenyl)-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.0³,⁷.0¹⁰,¹⁴]Pentadeca-1,3(7),8-triene-12-carboxylate belongs to the class of organic compounds known as flavaglines. These are heterocyclic compounds with a structure characterized by a cyclopenta[b]benzofuran skeleton. methyl 11-(acetyloxy)-10-hydroxy-8-methoxy-14-(4-methoxyphenyl)-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.0³,⁷.0¹⁰,¹⁴]pentadeca-1(9),2,7-triene-12-carboxylate is found in Aglaia elaeagnoidea. Based on a literature review very few articles have been published on methyl 11-(acetyloxy)-10-hydroxy-8-methoxy-14-(4-methoxyphenyl)-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.0³,⁷.0¹⁰,¹⁴]Pentadeca-1,3(7),8-triene-12-carboxylate. |
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| Structure | COC(=O)C1C(OC(C)=O)C2(O)C3=C(OC2(C1C1=CC=CC=C1)C1=CC=C(OC)C=C1)C=C1OCOC1=C3OC InChI=1S/C30H28O10/c1-16(31)39-27-22(28(32)36-4)23(17-8-6-5-7-9-17)30(18-10-12-19(34-2)13-11-18)29(27,33)24-20(40-30)14-21-25(26(24)35-3)38-15-37-21/h5-14,22-23,27,33H,15H2,1-4H3 |
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| Synonyms | | Value | Source |
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| Methyl 11-(acetyloxy)-10-hydroxy-8-methoxy-14-(4-methoxyphenyl)-13-phenyl-4,6,15-trioxatetracyclo[7.6.0.0,.0,]pentadeca-1,3(7),8-triene-12-carboxylic acid | Generator |
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| Chemical Formula | C30H28O10 |
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| Average Mass | 548.5440 Da |
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| Monoisotopic Mass | 548.16825 Da |
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| IUPAC Name | Not Available |
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| Traditional Name | Not Available |
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| CAS Registry Number | Not Available |
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| SMILES | COC(=O)C1C(OC(C)=O)C2(O)C3=C(OC2(C1C1=CC=CC=C1)C1=CC=C(OC)C=C1)C=C1OCOC1=C3OC |
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| InChI Identifier | InChI=1S/C30H28O10/c1-16(31)39-27-22(28(32)36-4)23(17-8-6-5-7-9-17)30(18-10-12-19(34-2)13-11-18)29(27,33)24-20(40-30)14-21-25(26(24)35-3)38-15-37-21/h5-14,22-23,27,33H,15H2,1-4H3 |
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| InChI Key | ZWGZFGVICLTCML-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 flavaglines. These are heterocyclic compounds with a structure characterized by a cyclopenta[b]benzofuran skeleton. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Benzofurans |
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| Sub Class | Flavaglines |
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| Direct Parent | Flavaglines |
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| Alternative Parents | |
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| Substituents | - Flavagline skeleton
- Stilbene
- Benzodioxole
- Coumaran
- Anisole
- Methoxybenzene
- Phenoxy compound
- Phenol ether
- Alkyl aryl ether
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Benzenoid
- Cyclic alcohol
- Methyl ester
- Tertiary alcohol
- Carboxylic acid ester
- Ether
- Carboxylic acid derivative
- Acetal
- Oxacycle
- Organooxygen compound
- Hydrocarbon derivative
- Alcohol
- Carbonyl group
- 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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