(2S)-2-[(2R,3S)-7-[(2S,4R,5S,6R)-5-acetyloxy-4-[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-[(2S,4R,5R,6R)-4-[(2S,4R,5R,6R)-4-[(2S,4S,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5,10-dihydroxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-2-methoxyacetic acid
| Internal ID | 758f4f79-2b44-4e7f-b62f-e2e7535e893c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | (2S)-2-[(2R,3S)-7-[(2S,4R,5S,6R)-5-acetyloxy-4-[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-[(2S,4R,5R,6R)-4-[(2S,4R,5R,6R)-4-[(2S,4S,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5,10-dihydroxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-2-methoxyacetic acid |
| SMILES (Canonical) | CC1C(C(CC(O1)OC2C(CC3=C(C2=O)C(=C4C(=C3)C=C(C(=C4O)C)OC5CC(C(C(O5)C)OC(=O)C)OC6CC(C(C(O6)C)OC)O)O)C(C(=O)O)OC)OC7CC(C(C(O7)C)O)OC8CC(C(C(O8)C)O)(C)O)O |
| SMILES (Isomeric) | C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@H]2[C@@H](CC3=C(C2=O)C(=C4C(=C3)C=C(C(=C4O)C)O[C@H]5C[C@H]([C@H]([C@H](O5)C)OC(=O)C)O[C@@H]6C[C@H]([C@H]([C@H](O6)C)OC)O)O)[C@@H](C(=O)O)OC)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O)O[C@H]8C[C@]([C@H]([C@@H](O8)C)O)(C)O)O |
| InChI | InChI=1S/C52H74O24/c1-19-30(72-36-17-33(47(23(5)69-36)71-25(7)53)75-34-14-29(54)46(64-9)22(4)68-34)13-27-11-26-12-28(49(65-10)51(61)62)48(45(59)40(26)44(58)39(27)41(19)55)76-37-16-31(42(56)21(3)67-37)73-35-15-32(43(57)20(2)66-35)74-38-18-52(8,63)50(60)24(6)70-38/h11,13,20-24,28-29,31-38,42-43,46-50,54-58,60,63H,12,14-18H2,1-10H3,(H,61,62)/t20-,21-,22-,23-,24+,28-,29-,31-,32-,33-,34-,35+,36+,37+,38+,42-,43-,46+,47+,48+,49+,50+,52+/m1/s1 |
| InChI Key | QEEWAFQSSOXMIW-GYCRCYRZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C52H74O24 |
| Molecular Weight | 1083.10 g/mol |
| Exact Mass | 1082.45700322 g/mol |
| Topological Polar Surface Area (TPSA) | 333.00 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of (2S)-2-[(2R,3S)-7-[(2S,4R,5S,6R)-5-acetyloxy-4-[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-[(2S,4R,5R,6R)-4-[(2S,4R,5R,6R)-4-[(2S,4S,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5,10-dihydroxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-2-methoxyacetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/855d2430-857e-11ee-abf7-81e801fcfb75.jpg "2D Structure of (2S)-2-[(2R,3S)-7-[(2S,4R,5S,6R)-5-acetyloxy-4-[(2R,4R,5R,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-[(2S,4R,5R,6R)-4-[(2S,4R,5R,6R)-4-[(2S,4S,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5,10-dihydroxy-6-methyl-4-oxo-2,3-dihydro-1H-anthracen-2-yl]-2-methoxyacetic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.02% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.32% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.67% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.82% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.26% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.49% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.18% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.35% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.01% | 99.23% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 92.86% | 95.64% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.04% | 89.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 91.05% | 91.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.41% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.36% | 95.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.62% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.81% | 91.19% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.00% | 89.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.25% | 97.21% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.98% | 96.21% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.74% | 100.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 82.72% | 96.39% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.63% | 94.42% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.93% | 99.15% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.86% | 92.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.68% | 92.94% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.32% | 97.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.78% | 99.17% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.65% | 85.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.63% | 91.49% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.62% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.29% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.02% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139585132 |
| LOTUS | LTS0195927 |
| wikiData | Q77384523 |