Record Information |
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Version | 1.0 |
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Created at | 2022-09-12 16:56:19 UTC |
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Updated at | 2022-09-12 16:56:20 UTC |
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NP-MRD ID | NP0331016 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | methyl 2,3-dihydroxy-6-(3-hydroxy-4-methoxyphenyl)-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-4-carboxylate |
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Description | Methyl 2,3-dihydroxy-6-(3-hydroxy-4-methoxyphenyl)-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]Dodeca-1(12),8,10-triene-4-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 2,3-dihydroxy-6-(3-hydroxy-4-methoxyphenyl)-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-4-carboxylate is found in Aglaia cucullata, Aglaia odorata and Aglaia spectabilis. Methyl 2,3-dihydroxy-6-(3-hydroxy-4-methoxyphenyl)-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]Dodeca-1(12),8,10-triene-4-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC(=O)C1C(O)C2(O)C3=C(OC)C=C(OC)C=C3OC2(C1C1=CC=CC=C1)C1=CC=C(OC)C(O)=C1 InChI=1S/C28H28O9/c1-33-17-13-20(35-3)24-21(14-17)37-28(16-10-11-19(34-2)18(29)12-16)23(15-8-6-5-7-9-15)22(26(31)36-4)25(30)27(24,28)32/h5-14,22-23,25,29-30,32H,1-4H3 |
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Synonyms | Value | Source |
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Methyl 2,3-dihydroxy-6-(3-hydroxy-4-methoxyphenyl)-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0,]dodeca-1(12),8,10-triene-4-carboxylic acid | Generator | Methyl 2,3-dihydroxy-6-(3-hydroxy-4-methoxyphenyl)-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-4-carboxylic acid | Generator |
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Chemical Formula | C28H28O9 |
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Average Mass | 508.5230 Da |
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Monoisotopic Mass | 508.17333 Da |
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IUPAC Name | methyl 2,3-dihydroxy-6-(3-hydroxy-4-methoxyphenyl)-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-4-carboxylate |
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Traditional Name | methyl 2,3-dihydroxy-6-(3-hydroxy-4-methoxyphenyl)-10,12-dimethoxy-5-phenyl-7-oxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-4-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)C1C(O)C2(O)C3=C(OC)C=C(OC)C=C3OC2(C1C1=CC=CC=C1)C1=CC=C(OC)C(O)=C1 |
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InChI Identifier | InChI=1S/C28H28O9/c1-33-17-13-20(35-3)24-21(14-17)37-28(16-10-11-19(34-2)18(29)12-16)23(15-8-6-5-7-9-15)22(26(31)36-4)25(30)27(24,28)32/h5-14,22-23,25,29-30,32H,1-4H3 |
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InChI Key | MKTMWKCGQTXSNC-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Not Available | Chemical Shift Submissions |
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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
- Methoxyphenol
- Coumaran
- Phenoxy compound
- Phenol ether
- Anisole
- Methoxybenzene
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Beta-hydroxy acid
- Phenol
- Alkyl aryl ether
- Hydroxy acid
- Benzenoid
- Monocyclic benzene moiety
- Cyclic alcohol
- Tertiary alcohol
- Methyl ester
- Secondary alcohol
- 1,2-diol
- Carboxylic acid ester
- Oxacycle
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Ether
- Organooxygen compound
- Organic oxygen compound
- Carbonyl group
- Alcohol
- Organic oxide
- Hydrocarbon derivative
- 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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