| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2022-09-05 14:40:01 UTC |
|---|
| Updated at | 2022-09-05 14:40:01 UTC |
|---|
| NP-MRD ID | NP0215160 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | 4-(dimethylcarbamoyl)-2-hydroxy-6-(3-hydroxy-4-methoxyphenyl)-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-3-yl acetate |
|---|
| Description | 4-(Dimethylcarbamoyl)-2-hydroxy-6-(3-hydroxy-4-methoxyphenyl)-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]Dodeca-1(12),8,10-trien-3-yl acetate belongs to the class of organic compounds known as flavaglines. These are heterocyclic compounds with a structure characterized by a cyclopenta[b]benzofuran skeleton. 4-(dimethylcarbamoyl)-2-hydroxy-6-(3-hydroxy-4-methoxyphenyl)-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-3-yl acetate is found in Aglaia odorata. Based on a literature review very few articles have been published on 4-(dimethylcarbamoyl)-2-hydroxy-6-(3-hydroxy-4-methoxyphenyl)-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]Dodeca-1(12),8,10-trien-3-yl acetate. |
|---|
| Structure | COC1=CC(OC)=C2C(OC3(C(C(C(OC(C)=O)C23O)C(=O)N(C)C)C2=CC=CC=C2)C2=CC=C(OC)C(O)=C2)=C1 InChI=1S/C31H33NO9/c1-17(33)40-28-25(29(35)32(2)3)26(18-10-8-7-9-11-18)31(19-12-13-22(38-5)21(34)14-19)30(28,36)27-23(39-6)15-20(37-4)16-24(27)41-31/h7-16,25-26,28,34,36H,1-6H3 |
|---|
| Synonyms | | Value | Source |
|---|
| 4-(Dimethylcarbamoyl)-2-hydroxy-6-(3-hydroxy-4-methoxyphenyl)-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0,]dodeca-1(12),8,10-trien-3-yl acetic acid | Generator |
|
|---|
| Chemical Formula | C31H33NO9 |
|---|
| Average Mass | 563.6030 Da |
|---|
| Monoisotopic Mass | 563.21553 Da |
|---|
| IUPAC Name | 4-(dimethylcarbamoyl)-2-hydroxy-6-(3-hydroxy-4-methoxyphenyl)-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0^{2,6}]dodeca-1(12),8,10-trien-3-yl acetate |
|---|
| Traditional Name | 4-(dimethylcarbamoyl)-2-hydroxy-6-(3-hydroxy-4-methoxyphenyl)-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0^{2,6}]dodeca-1(12),8,10-trien-3-yl acetate |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | COC1=CC(OC)=C2C(OC3(C(C(C(OC(C)=O)C23O)C(=O)N(C)C)C2=CC=CC=C2)C2=CC=C(OC)C(O)=C2)=C1 |
|---|
| InChI Identifier | InChI=1S/C31H33NO9/c1-17(33)40-28-25(29(35)32(2)3)26(18-10-8-7-9-11-18)31(19-12-13-22(38-5)21(34)14-19)30(28,36)27-23(39-6)15-20(37-4)16-24(27)41-31/h7-16,25-26,28,34,36H,1-6H3 |
|---|
| InChI Key | MIDNNAQHKCLBSH-UHFFFAOYSA-N |
|---|
| Experimental Spectra |
|---|
|
| Not Available | | Predicted Spectra |
|---|
|
| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
|---|
| 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 |
|---|
|
| Not Available | | Species |
|---|
| Species of Origin | |
|---|
| Chemical Taxonomy |
|---|
| 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. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organoheterocyclic compounds |
|---|
| Class | Benzofurans |
|---|
| Sub Class | Flavaglines |
|---|
| Direct Parent | Flavaglines |
|---|
| Alternative Parents | |
|---|
| Substituents | - Flavagline skeleton
- Stilbene
- Methoxyphenol
- Coumaran
- Phenol ether
- Methoxybenzene
- Phenoxy compound
- Anisole
- 1-hydroxy-4-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Benzenoid
- Monocyclic benzene moiety
- Tertiary carboxylic acid amide
- Cyclic alcohol
- Tertiary alcohol
- Carboxamide group
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Oxacycle
- Ether
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Organic nitrogen compound
- Alcohol
- Carbonyl group
- Organopnictogen compound
- Organic oxygen compound
- Organonitrogen compound
- Organooxygen compound
- Aromatic heteropolycyclic compound
|
|---|
| Molecular Framework | Aromatic heteropolycyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Experimental Properties | | Property | Value | Reference |
|---|
| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
|
|---|
| Predicted Properties | |
|---|