ethyl (2S,3aR,3bS,5aR,6R,8aS,8bS)-6-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-2-hydroxy-3a,5a-dimethyl-1-oxo-3,3b,4,5,6,7,8,8a,8b,9-decahydroindeno[5,4-e]indene-2-carboxylate
| Internal ID | 23297174-920b-4854-88db-1be92656ae9b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids |
| IUPAC Name | ethyl (2S,3aR,3bS,5aR,6R,8aS,8bS)-6-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-2-hydroxy-3a,5a-dimethyl-1-oxo-3,3b,4,5,6,7,8,8a,8b,9-decahydroindeno[5,4-e]indene-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H50O4/c1-8-21(19(3)4)11-10-20(5)23-14-15-24-22-12-13-26-27(32)31(34,28(33)35-9-2)18-30(26,7)25(22)16-17-29(23,24)6/h13,19-25,34H,8-12,14-18H2,1-7H3/t20-,21+,22+,23-,24+,25+,29-,30-,31+/m1/s1 |
| InChI Key | JJTMZAZHPXGMNB-WKWNKFLZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H50O4 |
| Molecular Weight | 486.70 g/mol |
| Exact Mass | 486.37091007 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 8.90 |
| There are no found synonyms. |
![2D Structure of ethyl (2S,3aR,3bS,5aR,6R,8aS,8bS)-6-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-2-hydroxy-3a,5a-dimethyl-1-oxo-3,3b,4,5,6,7,8,8a,8b,9-decahydroindeno[5,4-e]indene-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/6b11ccd0-8614-11ee-a98f-23ad4b9886d8.jpg "2D Structure of ethyl (2S,3aR,3bS,5aR,6R,8aS,8bS)-6-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-2-hydroxy-3a,5a-dimethyl-1-oxo-3,3b,4,5,6,7,8,8a,8b,9-decahydroindeno[5,4-e]indene-2-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.35% | 98.95% |
| CHEMBL240 | Q12809 | HERG | 97.00% | 89.76% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.69% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.60% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.46% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.33% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.57% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.43% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.18% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.45% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.15% | 90.17% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.45% | 96.77% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.02% | 93.56% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.68% | 90.24% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.65% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.40% | 91.11% |
| CHEMBL4072 | P07858 | Cathepsin B | 85.35% | 93.67% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.07% | 96.38% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.51% | 96.43% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.46% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.17% | 100.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.15% | 89.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.45% | 82.69% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.03% | 90.00% |
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.
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| There are no matching plants. |
| PubChem | 163016717 |
| LOTUS | LTS0153829 |
| wikiData | Q105129904 |