| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2022-04-28 17:40:25 UTC |
|---|
| Updated at | 2022-04-28 17:40:25 UTC |
|---|
| NP-MRD ID | NP0072312 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | (-)-Sinocrassoside A6 |
|---|
| Description | (2S,3R,4R,5R,6S)-2-[(3-{[(2S,3R,4S,5R,6R)-4-(acetyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy]-4,5-dihydroxy-6-methyloxan-3-yl (2S)-2-methylbutanoate belongs to the class of organic compounds known as flavonoid-7-o-glycosides. (-)-Sinocrassoside A6 is found in Sinocrassula indica . These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position (2S,3R,4R,5R,6S)-2-[(3-{[(2S,3R,4S,5R,6R)-4-(acetyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy]-4,5-dihydroxy-6-methyloxan-3-yl (2S)-2-methylbutanoate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
|---|
| Structure | CC[C@H](C)C(=O)O[C@H]1[C@H](OC2=CC(O)=C3C(OC(C4=CC=C(O)C=C4)=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@H]4O)C3=O)=C2)O[C@@H](C)[C@H](O)[C@H]1O InChI=1S/C34H40O17/c1-5-13(2)32(44)50-31-26(42)23(39)14(3)45-34(31)47-18-10-19(38)22-20(11-18)48-28(16-6-8-17(37)9-7-16)30(25(22)41)51-33-27(43)29(46-15(4)36)24(40)21(12-35)49-33/h6-11,13-14,21,23-24,26-27,29,31,33-35,37-40,42-43H,5,12H2,1-4H3/t13-,14-,21+,23-,24+,26+,27+,29-,31+,33-,34-/m0/s1 |
|---|
| Synonyms | | Value | Source |
|---|
| (2S,3R,4R,5R,6S)-2-[(3-{[(2S,3R,4S,5R,6R)-4-(acetyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy]-4,5-dihydroxy-6-methyloxan-3-yl (2S)-2-methylbutanoic acid | Generator |
|
|---|
| Chemical Formula | C34H40O17 |
|---|
| Average Mass | 720.6770 Da |
|---|
| Monoisotopic Mass | 720.22655 Da |
|---|
| IUPAC Name | (2S,3R,4R,5R,6S)-2-[(3-{[(2S,3R,4S,5R,6R)-4-(acetyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy]-4,5-dihydroxy-6-methyloxan-3-yl (2S)-2-methylbutanoate |
|---|
| Traditional Name | (2S,3R,4R,5R,6S)-2-[(3-{[(2S,3R,4S,5R,6R)-4-(acetyloxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl)oxy]-4,5-dihydroxy-6-methyloxan-3-yl (2S)-2-methylbutanoate |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | CC[C@H](C)C(=O)O[C@H]1[C@H](OC2=CC(O)=C3C(OC(C4=CC=C(O)C=C4)=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](OC(C)=O)[C@H]4O)C3=O)=C2)O[C@@H](C)[C@H](O)[C@H]1O |
|---|
| InChI Identifier | InChI=1S/C34H40O17/c1-5-13(2)32(44)50-31-26(42)23(39)14(3)45-34(31)47-18-10-19(38)22-20(11-18)48-28(16-6-8-17(37)9-7-16)30(25(22)41)51-33-27(43)29(46-15(4)36)24(40)21(12-35)49-33/h6-11,13-14,21,23-24,26-27,29,31,33-35,37-40,42-43H,5,12H2,1-4H3/t13-,14-,21+,23-,24+,26+,27+,29-,31+,33-,34-/m0/s1 |
|---|
| InChI Key | YACMGOPITHMLRT-SVEZSJQKSA-N |
|---|
| Experimental Spectra |
|---|
|
| Not Available | | Predicted Spectra |
|---|
|
| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
|---|
| 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 |
|---|
|
| Not Available | | Species |
|---|
| Species of Origin | |
|---|
| Chemical Taxonomy |
|---|
| 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. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Phenylpropanoids and polyketides |
|---|
| Class | Flavonoids |
|---|
| Sub Class | Flavonoid glycosides |
|---|
| Direct Parent | Flavonoid-7-O-glycosides |
|---|
| Alternative Parents | |
|---|
| Substituents | - Flavonoid-3-o-glycoside
- Flavonoid-7-o-glycoside
- 4'-hydroxyflavonoid
- 5-hydroxyflavonoid
- Flavone
- Hydroxyflavonoid
- Phenolic glycoside
- Chromone
- Glycosyl compound
- O-glycosyl compound
- Benzopyran
- 1-benzopyran
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Fatty acid ester
- Phenol
- Pyranone
- Benzenoid
- Pyran
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Monosaccharide
- Fatty acyl
- Oxane
- Heteroaromatic compound
- Vinylogous acid
- Secondary alcohol
- Carboxylic acid ester
- Oxacycle
- Acetal
- Carboxylic acid derivative
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organooxygen compound
- Organic oxygen compound
- Alcohol
- Primary alcohol
- Aromatic heteropolycyclic compound
|
|---|
| Molecular Framework | Aromatic heteropolycyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Experimental Properties | | Property | Value | Reference |
|---|
| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
|
|---|
| Predicted Properties | |
|---|