(4S,5R,7R,8R,13R,16S,19R,22R)-7-hydroxy-8-[(2S,4S,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6S)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one
| Internal ID | 161756f2-2aac-46cd-9a31-9f2ce16bc870 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | (4S,5R,7R,8R,13R,16S,19R,22R)-7-hydroxy-8-[(2S,4S,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6S)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one |
| SMILES (Canonical) | CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3CC4=CCC5C(C4(CC3O)C)CCC6=COC7(C6C(CO7)OC5=O)C)C)O)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC |
| SMILES (Isomeric) | C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3CC4=CC[C@@H]5[C@@H]([C@]4(C[C@H]3O)C)CCC6=CO[C@@]7([C@H]6[C@@H](CO7)OC5=O)C)C)O)O[C@H]8C[C@H]([C@H]([C@@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC |
| InChI | InChI=1S/C47H72O20/c1-20-41(65-36-15-31(56-7)43(22(3)61-36)67-45-40(53)39(52)38(51)32(17-48)64-45)27(49)13-34(59-20)66-42-21(2)60-35(14-30(42)55-6)62-29-12-24-9-10-25-26(46(24,4)16-28(29)50)11-8-23-18-57-47(5)37(23)33(19-58-47)63-44(25)54/h9,18,20-22,25-43,45,48-53H,8,10-17,19H2,1-7H3/t20-,21-,22+,25-,26+,27+,28-,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39+,40-,41-,42-,43+,45+,46+,47+/m1/s1 |
| InChI Key | PNOYMYGRNNZTRO-OUOCSSIXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C47H72O20 |
| Molecular Weight | 957.10 g/mol |
| Exact Mass | 956.46169468 g/mol |
| Topological Polar Surface Area (TPSA) | 258.00 Ų |
| XlogP | 0.20 |
| There are no found synonyms. |
![2D Structure of (4S,5R,7R,8R,13R,16S,19R,22R)-7-hydroxy-8-[(2S,4S,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6S)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one](https://plantaedb.com/storage/docs/compounds/2023/11/c41064f0-8520-11ee-8df1-277b522b7fbc.jpg "2D Structure of (4S,5R,7R,8R,13R,16S,19R,22R)-7-hydroxy-8-[(2S,4S,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6S)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1(21),10-dien-14-one")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.28% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.02% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.05% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.71% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.99% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.37% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.83% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.93% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.56% | 98.95% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.73% | 92.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.55% | 94.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.44% | 97.25% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 86.99% | 97.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.73% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.04% | 95.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.47% | 91.24% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.97% | 94.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.44% | 95.93% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.36% | 96.77% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.12% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.86% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.41% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.18% | 97.14% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.98% | 95.71% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.61% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.67% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.86% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.78% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Vincetoxicum sublanceolatum |
| PubChem | 21574518 |
| LOTUS | LTS0197651 |
| wikiData | Q105212095 |