(1E,4S,5R,8S,13R,16R,19R,22R)-8-[(2R,3R,4R,5R,6R)-3-hydroxy-5-[(2S,4S,5S,6S)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-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-1,10-diene-14,21-dione
| Internal ID | 1a8d3392-7db6-486d-886c-25a41689bfaa |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | (1E,4S,5R,8S,13R,16R,19R,22R)-8-[(2R,3R,4R,5R,6R)-3-hydroxy-5-[(2S,4S,5S,6S)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-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-1,10-diene-14,21-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H62O16/c1-19-33(43)27(47-6)16-30(51-19)56-35-20(2)52-31(17-28(35)48-7)57-36-21(3)53-40(34(44)37(36)49-8)54-23-13-14-41(4)22(15-23)9-10-24-26(41)12-11-25-32-29(55-38(24)45)18-50-42(32,5)58-39(25)46/h9,11,19-21,23-24,26-37,40,43-44H,10,12-18H2,1-8H3/b25-11+/t19-,20+,21-,23+,24-,26+,27+,28+,29+,30+,31+,32-,33-,34-,35+,36-,37-,40+,41+,42-/m1/s1 |
| InChI Key | GFGOAZVLUCHIET-MZMYXTIHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C42H62O16 |
| Molecular Weight | 822.90 g/mol |
| Exact Mass | 822.40378589 g/mol |
| Topological Polar Surface Area (TPSA) | 185.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of (1E,4S,5R,8S,13R,16R,19R,22R)-8-[(2R,3R,4R,5R,6R)-3-hydroxy-5-[(2S,4S,5S,6S)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-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-1,10-diene-14,21-dione](https://plantaedb.com/storage/docs/compounds/2023/11/8dbd8050-85f9-11ee-a4a3-93bae2f08a38.jpg "2D Structure of (1E,4S,5R,8S,13R,16R,19R,22R)-8-[(2R,3R,4R,5R,6R)-3-hydroxy-5-[(2S,4S,5S,6S)-5-[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-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-1,10-diene-14,21-dione")
| 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 | 99.61% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.06% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.95% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.24% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.86% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.47% | 97.25% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 91.78% | 95.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.41% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.13% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.05% | 100.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.31% | 98.59% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.19% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.82% | 94.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 86.19% | 97.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.07% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.70% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.51% | 86.33% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.45% | 97.36% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.58% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.26% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.57% | 92.62% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.68% | 95.71% |
| CHEMBL5028 | O14672 | ADAM10 | 81.61% | 97.50% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.51% | 83.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.05% | 91.07% |
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 atratum |
| PubChem | 162847186 |
| LOTUS | LTS0083182 |
| wikiData | Q105007530 |