| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-28 00:03:05 UTC |
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| Updated at | 2022-04-28 00:03:06 UTC |
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| NP-MRD ID | NP0053382 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | Kaempferol 7,4'-dirhamnoside |
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| Description | 3,5-Dihydroxy-7-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-2-(4-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)-4H-chromen-4-one belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Kaempferol 7,4'-dirhamnoside is found in Crotalaria verrucosa . Based on a literature review very few articles have been published on 3,5-dihydroxy-7-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-2-(4-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)-4H-chromen-4-one. |
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| Structure | C[C@@H]1O[C@@H](OC2=CC=C(C=C2)C2=C(O)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@H]4O)C=C3O2)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C27H30O14/c1-9-17(29)20(32)23(35)26(37-9)39-12-5-3-11(4-6-12)25-22(34)19(31)16-14(28)7-13(8-15(16)41-25)40-27-24(36)21(33)18(30)10(2)38-27/h3-10,17-18,20-21,23-24,26-30,32-36H,1-2H3/t9-,10+,17-,18-,20+,21-,23-,24+,26-,27-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C27H30O14 |
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| Average Mass | 578.5230 Da |
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| Monoisotopic Mass | 578.16356 Da |
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| IUPAC Name | 3,5-dihydroxy-7-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-2-(4-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)-4H-chromen-4-one |
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| Traditional Name | 3,5-dihydroxy-7-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-2-(4-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}phenyl)chromen-4-one |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@@H]1O[C@@H](OC2=CC=C(C=C2)C2=C(O)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@H]4O)C=C3O2)[C@@H](O)[C@H](O)[C@H]1O |
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| InChI Identifier | InChI=1S/C27H30O14/c1-9-17(29)20(32)23(35)26(37-9)39-12-5-3-11(4-6-12)25-22(34)19(31)16-14(28)7-13(8-15(16)41-25)40-27-24(36)21(33)18(30)10(2)38-27/h3-10,17-18,20-21,23-24,26-30,32-36H,1-2H3/t9-,10+,17-,18-,20+,21-,23-,24+,26-,27-/m0/s1 |
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| InChI Key | ZIJRKPBPPDDSDC-UPJPDETBSA-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, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, 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-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-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-7-O-glycosides |
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| Alternative Parents | |
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| Substituents | - Flavonoid-7-o-glycoside
- 3-hydroxyflavone
- Hydroxyflavonoid
- Flavone
- 5-hydroxyflavonoid
- 3-hydroxyflavonoid
- Phenolic glycoside
- O-glycosyl compound
- Glycosyl compound
- Chromone
- 1-benzopyran
- Benzopyran
- Phenoxy compound
- Phenol ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Pyranone
- Benzenoid
- Pyran
- Oxane
- Monosaccharide
- Monocyclic benzene moiety
- Heteroaromatic compound
- Vinylogous acid
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Polyol
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- 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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