Record Information |
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Version | 1.0 |
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Created at | 2022-09-05 22:54:35 UTC |
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Updated at | 2022-09-05 22:54:35 UTC |
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NP-MRD ID | NP0221357 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | n-[4-({[(1r,9r,10s,11s,12r)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-11-yl](hydroxy)methylidene}amino)butyl]benzenecarboximidic acid |
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Description | (1R,9R,10S,11S,12R)-1,12-dihydroxy-N-(4-{[hydroxy(phenyl)methylidene]amino}butyl)-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.0²,⁷]Dodeca-2,4,6-triene-11-carboximidic acid belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. n-[4-({[(1r,9r,10s,11s,12r)-1,12-dihydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.0²,⁷]dodeca-2,4,6-trien-11-yl](hydroxy)methylidene}amino)butyl]benzenecarboximidic acid is found in Aglaia forbesii. Based on a literature review very few articles have been published on (1R,9R,10S,11S,12R)-1,12-dihydroxy-N-(4-{[hydroxy(phenyl)methylidene]amino}butyl)-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.0²,⁷]Dodeca-2,4,6-triene-11-carboximidic acid. |
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Structure | COC1=CC=C(C=C1)[C@@]12OC3=CC(OC)=CC(OC)=C3[C@@](O)([C@H]1O)[C@H]([C@H]2C1=CC=CC=C1)C(O)=NCCCCN=C(O)C1=CC=CC=C1 InChI=1S/C38H40N2O8/c1-45-27-18-16-26(17-19-27)38-31(24-12-6-4-7-13-24)33(35(42)40-21-11-10-20-39-34(41)25-14-8-5-9-15-25)37(44,36(38)43)32-29(47-3)22-28(46-2)23-30(32)48-38/h4-9,12-19,22-23,31,33,36,43-44H,10-11,20-21H2,1-3H3,(H,39,41)(H,40,42)/t31-,33-,36-,37+,38+/m1/s1 |
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Synonyms | Value | Source |
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(1R,9R,10S,11S,12R)-1,12-Dihydroxy-N-(4-{[hydroxy(phenyl)methylidene]amino}butyl)-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.0,]dodeca-2,4,6-triene-11-carboximidate | Generator |
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Chemical Formula | C38H40N2O8 |
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Average Mass | 652.7440 Da |
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Monoisotopic Mass | 652.27847 Da |
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IUPAC Name | (1R,9R,10S,11S,12R)-1,12-dihydroxy-N-(4-{[hydroxy(phenyl)methylidene]amino}butyl)-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.0^{2,7}]dodeca-2,4,6-triene-11-carboximidic acid |
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Traditional Name | (1R,9R,10S,11S,12R)-1,12-dihydroxy-N-(4-{[hydroxy(phenyl)methylidene]amino}butyl)-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.0^{2,7}]dodeca-2,4,6-triene-11-carboximidic acid |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C(C=C1)[C@@]12OC3=CC(OC)=CC(OC)=C3[C@@](O)([C@H]1O)[C@H]([C@H]2C1=CC=CC=C1)C(O)=NCCCCN=C(O)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C38H40N2O8/c1-45-27-18-16-26(17-19-27)38-31(24-12-6-4-7-13-24)33(35(42)40-21-11-10-20-39-34(41)25-14-8-5-9-15-25)37(44,36(38)43)32-29(47-3)22-28(46-2)23-30(32)48-38/h4-9,12-19,22-23,31,33,36,43-44H,10-11,20-21H2,1-3H3,(H,39,41)(H,40,42)/t31-,33-,36-,37+,38+/m1/s1 |
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InChI Key | XFSOIGVOVJTBKR-RGBJOCFDSA-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 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Flavonoids |
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Sub Class | O-methylated flavonoids |
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Direct Parent | 7-O-methylated flavonoids |
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Alternative Parents | |
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Substituents | - 4p-methoxyflavonoid-skeleton
- 5-methoxyflavonoid-skeleton
- 7-methoxyflavonoid-skeleton
- 3-hydroxyflavonoid
- 4-hydroxyflavonoid
- Hydroxyflavonoid
- Flavan
- Stilbene
- Benzopyran
- 1-benzopyran
- Chromane
- Phenoxy compound
- Methoxybenzene
- Anisole
- Phenol ether
- Alkyl aryl ether
- Benzenoid
- Monocyclic benzene moiety
- Tertiary alcohol
- Cyclic alcohol
- Secondary alcohol
- 1,2-diol
- Oxacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Ether
- Carboximidic acid
- Carboximidic acid derivative
- Organopnictogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Organic oxygen compound
- Alcohol
- 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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