Record Information |
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Version | 2.0 |
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Created at | 2022-09-10 21:49:14 UTC |
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Updated at | 2022-09-10 21:49:15 UTC |
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NP-MRD ID | NP0305750 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | {3,4,5-trihydroxy-6-[2-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl}methyl acetate |
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Description | {3,4,5-Trihydroxy-6-[2-(5-hydroxy-7-methoxy-4-oxo-4H-chromen-2-yl)phenoxy]oxan-2-yl}methyl acetate 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. {3,4,5-trihydroxy-6-[2-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl}methyl acetate is found in Andrographis affinis. {3,4,5-Trihydroxy-6-[2-(5-hydroxy-7-methoxy-4-oxo-4H-chromen-2-yl)phenoxy]oxan-2-yl}methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1OC1OC(COC(C)=O)C(O)C(O)C1O InChI=1S/C24H24O11/c1-11(25)32-10-19-21(28)22(29)23(30)24(35-19)34-16-6-4-3-5-13(16)17-9-15(27)20-14(26)7-12(31-2)8-18(20)33-17/h3-9,19,21-24,26,28-30H,10H2,1-2H3 |
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Synonyms | Value | Source |
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{3,4,5-trihydroxy-6-[2-(5-hydroxy-7-methoxy-4-oxo-4H-chromen-2-yl)phenoxy]oxan-2-yl}methyl acetic acid | Generator |
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Chemical Formula | C24H24O11 |
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Average Mass | 488.4450 Da |
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Monoisotopic Mass | 488.13186 Da |
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IUPAC Name | {3,4,5-trihydroxy-6-[2-(5-hydroxy-7-methoxy-4-oxo-4H-chromen-2-yl)phenoxy]oxan-2-yl}methyl acetate |
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Traditional Name | {3,4,5-trihydroxy-6-[2-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl}methyl acetate |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1OC1OC(COC(C)=O)C(O)C(O)C1O |
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InChI Identifier | InChI=1S/C24H24O11/c1-11(25)32-10-19-21(28)22(29)23(30)24(35-19)34-16-6-4-3-5-13(16)17-9-15(27)20-14(26)7-12(31-2)8-18(20)33-17/h3-9,19,21-24,26,28-30H,10H2,1-2H3 |
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InChI Key | NYESETAMVRXBOD-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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| 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 | - 7-methoxyflavonoid-skeleton
- Flavone
- 5-hydroxyflavonoid
- Hydroxyflavonoid
- Phenolic glycoside
- Glycosyl compound
- Chromone
- O-glycosyl compound
- Benzopyran
- 1-benzopyran
- Phenoxy compound
- Anisole
- Phenol ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Pyranone
- Oxane
- Monocyclic benzene moiety
- Monosaccharide
- Benzenoid
- Pyran
- Vinylogous acid
- Heteroaromatic compound
- Carboxylic acid ester
- Secondary alcohol
- Acetal
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Ether
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- Organooxygen compound
- 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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