(2S,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-[(2S,4S,5R,6R)-5-[(2S,4S,5R,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-2,4b-dimethyl-2-(2-methylfuran-3-yl)-4,4a,5,6,7,8,10,10a-octahydro-3H-phenanthren-1-one
| Internal ID | 30efe093-aecf-47a6-9f68-8e8fa83ddc20 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | (2S,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-[(2S,4S,5R,6R)-5-[(2S,4S,5R,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-2,4b-dimethyl-2-(2-methylfuran-3-yl)-4,4a,5,6,7,8,10,10a-octahydro-3H-phenanthren-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H64O13/c1-21-27(13-15-49-21)41(5)14-12-28-26(40(41)45)11-10-25-16-30(29(43)20-42(25,28)6)53-34-18-32(47-8)38(23(3)51-34)55-36-19-33(48-9)39(24(4)52-36)54-35-17-31(46-7)37(44)22(2)50-35/h10,13,15,22-24,26,28-39,43-44H,11-12,14,16-20H2,1-9H3/t22-,23-,24+,26-,28+,29-,30-,31+,32+,33+,34+,35+,36+,37-,38-,39-,41+,42+/m1/s1 |
| InChI Key | WYLTZJOLSYIXGZ-GIVJUGRDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C42H64O13 |
| Molecular Weight | 776.90 g/mol |
| Exact Mass | 776.43469209 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of (2S,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-[(2S,4S,5R,6R)-5-[(2S,4S,5R,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-2,4b-dimethyl-2-(2-methylfuran-3-yl)-4,4a,5,6,7,8,10,10a-octahydro-3H-phenanthren-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/2cdc7fa0-8592-11ee-bec7-6d764f463156.jpg "2D Structure of (2S,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-[(2S,4S,5R,6R)-5-[(2S,4S,5R,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-2,4b-dimethyl-2-(2-methylfuran-3-yl)-4,4a,5,6,7,8,10,10a-octahydro-3H-phenanthren-1-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.76% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.73% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.08% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.70% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.79% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.25% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.89% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.81% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.45% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.77% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.29% | 91.49% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 86.66% | 97.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.87% | 95.93% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.40% | 94.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.78% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.12% | 94.45% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.85% | 92.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.78% | 90.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.64% | 97.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.29% | 95.89% |
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 | 162877152 |
| LOTUS | LTS0076722 |
| wikiData | Q105322388 |