Record Information |
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Version | 2.0 |
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Created at | 2024-09-11 10:54:35 UTC |
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Updated at | 2024-09-11 10:54:35 UTC |
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NP-MRD ID | NP0337448 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 3',4',7-Trimethylgossypetin |
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Description | 3,5,8-Trihydroxy-3',4',7-trimethoxyflavone belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position. 3,5,8-Trihydroxy-3',4',7-trimethoxyflavone is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 3,5,8-Trihydroxy-3',4',7-trimethoxyflavone has been detected, but not quantified in, citrus. This could make 3,5,8-trihydroxy-3',4',7-trimethoxyflavone a potential biomarker for the consumption of these foods. |
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Structure | COC1=C(O)C2=C(C(O)=C1)C(=O)C(O)=C(O2)C1=CC(OC)=C(OC)C=C1 InChI=1S/C18H16O8/c1-23-10-5-4-8(6-11(10)24-2)17-16(22)15(21)13-9(19)7-12(25-3)14(20)18(13)26-17/h4-7,19-20,22H,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C18H16O8 |
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Average Mass | 360.3148 Da |
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Monoisotopic Mass | 360.08452 Da |
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IUPAC Name | 2-(3,4-dimethoxyphenyl)-3,5,8-trihydroxy-7-methoxy-4H-chromen-4-one |
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Traditional Name | 2-(3,4-dimethoxyphenyl)-3,5,8-trihydroxy-7-methoxychromen-4-one |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(O)C2=C(C(O)=C1)C(=O)C(O)=C(O2)C1=CC(OC)=C(OC)C=C1 |
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InChI Identifier | InChI=1S/C18H16O8/c1-23-10-5-4-8(6-11(10)24-2)17-16(22)15(21)13-9(19)7-12(25-3)14(20)18(13)26-17/h4-7,19-20,22H,1-3H3 |
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InChI Key | WQQCLPYPEXSIFI-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 | Not Available |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position. |
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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 | Flavones |
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Direct Parent | Flavonols |
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Alternative Parents | |
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Substituents | - 3-hydroxyflavone
- 7-methoxyflavonoid-skeleton
- 4p-methoxyflavonoid-skeleton
- 3p-methoxyflavonoid-skeleton
- Hydroxyflavonoid
- 5-hydroxyflavonoid
- 8-hydroxyflavonoid
- 3-hydroxyflavonoid
- Chromone
- O-dimethoxybenzene
- Dimethoxybenzene
- 1-benzopyran
- Benzopyran
- Methoxybenzene
- Phenol ether
- Anisole
- Phenoxy compound
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Pyranone
- Benzenoid
- Pyran
- Monocyclic benzene moiety
- Vinylogous acid
- Heteroaromatic compound
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Ether
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- 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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