(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,5-diol
| Internal ID | a11a6d76-7d9b-45dd-8b25-e81a60f99def |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,5-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H70O11/c1-7-24(22(2)3)9-8-23(4)28-12-13-29-27-11-10-25-18-26(14-16-39(25,5)30(27)15-17-40(28,29)6)49-36-33(45)31(19-42)50-38(35(36)47)52-41(21-44)37(48)34(46)32(20-43)51-41/h10,22-24,26-38,42-48H,7-9,11-21H2,1-6H3/t23-,24-,26+,27+,28-,29+,30+,31-,32-,33-,34-,35-,36+,37+,38-,39+,40-,41+/m1/s1 |
| InChI Key | FHDVOUXIRJFBMA-MUNMPSPFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C41H70O11 |
| Molecular Weight | 739.00 g/mol |
| Exact Mass | 738.49181304 g/mol |
| Topological Polar Surface Area (TPSA) | 179.00 Ų |
| XlogP | 6.50 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,5-diol](https://plantaedb.com/storage/docs/compounds/2023/11/01cc60f0-85e2-11ee-9611-c3a5cec49daa.jpg "2D Structure of (2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,5-diol")
| 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 | 97.45% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.38% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.91% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.68% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.02% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.18% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.10% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.47% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.12% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.03% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.07% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.35% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.25% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.96% | 89.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.54% | 92.88% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.92% | 92.62% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 83.32% | 92.78% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.22% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.95% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.93% | 96.38% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.69% | 94.73% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 81.56% | 99.43% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.83% | 97.47% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.82% | 98.10% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.73% | 100.00% |
| CHEMBL2094128 | P24941 | Cyclin-dependent kinase 2/cyclin A | 80.35% | 97.25% |
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.
| Mentha arvensis |
| PubChem | 101712319 |
| LOTUS | LTS0122161 |
| wikiData | Q104995188 |