| Record Information |
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| Version | 2.0 |
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| Created at | 2022-09-07 14:05:58 UTC |
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| Updated at | 2022-09-07 14:05:58 UTC |
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| NP-MRD ID | NP0251042 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | (2s,3r,4s,5r,6s)-6-{[(2s,3r,4s,5s,6r)-6-[(acetyloxy)methyl]-2-{[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-methylprop-2-enoate |
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| Description | (2S,3R,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-2-{[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-methylprop-2-enoate belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. (2s,3r,4s,5r,6s)-6-{[(2s,3r,4s,5s,6r)-6-[(acetyloxy)methyl]-2-{[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-methylprop-2-enoate is found in Aerva javanica. Based on a literature review very few articles have been published on (2S,3R,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-2-{[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-methylprop-2-enoate. |
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| Structure | COC1=CC=C(C=C1)C1=C(O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](OC(=O)C(\C)=C\C3=CC(OC)=C(O)C(OC)=C3)[C@@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C42H46O20/c1-17(11-20-12-26(54-5)30(46)27(13-20)55-6)40(52)60-36-18(2)57-41(35(51)34(36)50)62-39-33(49)31(47)28(16-56-19(3)43)59-42(39)61-38-32(48)29-24(45)14-22(44)15-25(29)58-37(38)21-7-9-23(53-4)10-8-21/h7-15,18,28,31,33-36,39,41-42,44-47,49-51H,16H2,1-6H3/b17-11+/t18-,28+,31+,33-,34-,35+,36-,39+,41-,42-/m0/s1 |
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| Synonyms | | Value | Source |
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| (2S,3R,4S,5R,6S)-6-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-2-{[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxyoxan-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-methylprop-2-enoic acid | Generator |
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| Chemical Formula | C42H46O20 |
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| Average Mass | 870.8100 Da |
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| Monoisotopic Mass | 870.25824 Da |
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| IUPAC Name | Not Available |
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| Traditional Name | Not Available |
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| CAS Registry Number | Not Available |
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| SMILES | COC1=CC=C(C=C1)C1=C(O[C@@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](OC(=O)C(\C)=C\C3=CC(OC)=C(O)C(OC)=C3)[C@@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1 |
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| InChI Identifier | InChI=1S/C42H46O20/c1-17(11-20-12-26(54-5)30(46)27(13-20)55-6)40(52)60-36-18(2)57-41(35(51)34(36)50)62-39-33(49)31(47)28(16-56-19(3)43)59-42(39)61-38-32(48)29-24(45)14-22(44)15-25(29)58-37(38)21-7-9-23(53-4)10-8-21/h7-15,18,28,31,33-36,39,41-42,44-47,49-51H,16H2,1-6H3/b17-11+/t18-,28+,31+,33-,34-,35+,36-,39+,41-,42-/m0/s1 |
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| InChI Key | XZFJZQVONDNVJB-ZKDJHHBPSA-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 flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-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 | Flavonoid glycosides |
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| Direct Parent | Flavonoid-3-O-glycosides |
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| Alternative Parents | |
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| Substituents | - Flavonoid-3-o-glycoside
- 4p-methoxyflavonoid-skeleton
- Flavone
- 5-hydroxyflavonoid
- 7-hydroxyflavonoid
- Hydroxyflavonoid
- Hydroxycinnamic acid or derivatives
- Coumaric acid or derivatives
- Cinnamic acid ester
- Cinnamic acid or derivatives
- Disaccharide
- Glycosyl compound
- O-glycosyl compound
- Chromone
- Methoxyphenol
- M-dimethoxybenzene
- 1-benzopyran
- Dimethoxybenzene
- Benzopyran
- Phenol ether
- Methoxybenzene
- Phenoxy compound
- Anisole
- 1-hydroxy-4-unsubstituted benzenoid
- Fatty acid ester
- Pyranone
- Phenol
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Pyran
- Oxane
- Dicarboxylic acid or derivatives
- Fatty acyl
- Monocyclic benzene moiety
- Benzenoid
- Heteroaromatic compound
- Vinylogous acid
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Secondary alcohol
- Carboxylic acid derivative
- Organoheterocyclic compound
- Oxacycle
- Acetal
- Ether
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organic oxygen compound
- Alcohol
- Organooxygen 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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