Record Information |
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Version | 2.0 |
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Created at | 2022-09-05 23:36:35 UTC |
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Updated at | 2022-09-05 23:36:35 UTC |
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NP-MRD ID | NP0221913 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (2s,3r,4s,5s)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-8-[(2s,3r,4r,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-6-yl]-4,5-dihydroxyoxan-3-yl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
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Description | (2S,3R,4S,5S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-6-yl]-4,5-dihydroxyoxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate belongs to the class of organic compounds known as flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one flavonoid backbone. (2s,3r,4s,5s)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-8-[(2s,3r,4r,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-6-yl]-4,5-dihydroxyoxan-3-yl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is found in Triticum aestivum. Based on a literature review very few articles have been published on (2S,3R,4S,5S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-6-yl]-4,5-dihydroxyoxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate. |
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Structure | COC1=CC(\C=C\C(=O)O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2C2=C(O)C([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)=C3OC(=CC(=O)C3=C2O)C2=CC=C(O)C=C2)=CC(OC)=C1O InChI=1S/C37H38O18/c1-50-20-9-14(10-21(51-2)28(20)44)3-8-23(42)55-37-27(43)18(41)13-52-36(37)25-30(46)24-17(40)11-19(15-4-6-16(39)7-5-15)53-34(24)26(31(25)47)35-33(49)32(48)29(45)22(12-38)54-35/h3-11,18,22,27,29,32-33,35-39,41,43-49H,12-13H2,1-2H3/b8-3+/t18-,22+,27-,29-,32-,33+,35-,36-,37+/m0/s1 |
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Synonyms | Value | Source |
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(2S,3R,4S,5S)-2-[5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-6-yl]-4,5-dihydroxyoxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid | Generator |
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Chemical Formula | C37H38O18 |
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Average Mass | 770.6930 Da |
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Monoisotopic Mass | 770.20581 Da |
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IUPAC Name | (2S,3R,4S,5S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-6-yl]-4,5-dihydroxyoxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
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Traditional Name | (2S,3R,4S,5S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-6-yl]-4,5-dihydroxyoxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(\C=C\C(=O)O[C@@H]2[C@@H](O)[C@@H](O)CO[C@H]2C2=C(O)C([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)=C3OC(=CC(=O)C3=C2O)C2=CC=C(O)C=C2)=CC(OC)=C1O |
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InChI Identifier | InChI=1S/C37H38O18/c1-50-20-9-14(10-21(51-2)28(20)44)3-8-23(42)55-37-27(43)18(41)13-52-36(37)25-30(46)24-17(40)11-19(15-4-6-16(39)7-5-15)53-34(24)26(31(25)47)35-33(49)32(48)29(45)22(12-38)54-35/h3-11,18,22,27,29,32-33,35-39,41,43-49H,12-13H2,1-2H3/b8-3+/t18-,22+,27-,29-,32-,33+,35-,36-,37+/m0/s1 |
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InChI Key | LZPTZBKFVPQQHO-HWQXPBHNSA-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 flavonoid 8-c-glycosides. Flavonoid 8-C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to 8-position of a 2-phenylchromen-4-one 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 | Flavonoid glycosides |
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Direct Parent | Flavonoid 8-C-glycosides |
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Alternative Parents | |
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Substituents | - Flavonoid-8-c-glycoside
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Hydroxyflavonoid
- Flavone
- Phenolic glycoside
- Cinnamic acid ester
- Cinnamic acid or derivatives
- Coumaric acid or derivatives
- Hydroxycinnamic acid or derivatives
- C-glycosyl compound
- Chromone
- Glycosyl compound
- Benzopyran
- Methoxyphenol
- M-dimethoxybenzene
- 1-benzopyran
- Dimethoxybenzene
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- Styrene
- Fatty acid ester
- Alkyl aryl ether
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Monocyclic benzene moiety
- Fatty acyl
- Benzenoid
- Oxane
- Monosaccharide
- Pyran
- Vinylogous acid
- Heteroaromatic compound
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Secondary alcohol
- Polyol
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Ether
- Carboxylic acid derivative
- Dialkyl ether
- Oxacycle
- Organooxygen compound
- Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Primary alcohol
- Alcohol
- 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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