ethyl (2S,3aR,3bS,5aR,6R,8aS,8bS,9R)-2,9-dihydroxy-3a,5a-dimethyl-6-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1-oxo-3,3b,4,5,6,7,8,8a,8b,9-decahydroindeno[5,4-e]indene-2-carboxylate
| Internal ID | c41c2dd8-ab8f-405e-90b3-e26964b8640e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids |
| IUPAC Name | ethyl (2S,3aR,3bS,5aR,6R,8aS,8bS,9R)-2,9-dihydroxy-3a,5a-dimethyl-6-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1-oxo-3,3b,4,5,6,7,8,8a,8b,9-decahydroindeno[5,4-e]indene-2-carboxylate |
| SMILES (Canonical) | CCOC(=O)C1(CC2(C3CCC4(C(C3C(C=C2C1=O)O)CCC4C(C)CCC(=C)C(C)C)C)C)O |
| SMILES (Isomeric) | CCOC(=O)[C@@]1(C[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3[C@H](C=C2C1=O)O)CC[C@@H]4[C@H](C)CCC(=C)C(C)C)C)C)O |
| InChI | InChI=1S/C30H46O5/c1-8-35-27(33)30(34)16-29(7)22-13-14-28(6)20(19(5)10-9-18(4)17(2)3)11-12-21(28)25(22)24(31)15-23(29)26(30)32/h15,17,19-22,24-25,31,34H,4,8-14,16H2,1-3,5-7H3/t19-,20-,21+,22+,24+,25+,28-,29-,30+/m1/s1 |
| InChI Key | LKLMYTMGXXZKRG-VVBKSPELSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H46O5 |
| Molecular Weight | 486.70 g/mol |
| Exact Mass | 486.33452456 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 7.10 |
| There are no found synonyms. |
![2D Structure of ethyl (2S,3aR,3bS,5aR,6R,8aS,8bS,9R)-2,9-dihydroxy-3a,5a-dimethyl-6-[(2R)-6-methyl-5-methylideneheptan-2-yl]-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/def76960-8388-11ee-8d23-150c6ee3eb59.jpg "2D Structure of ethyl (2S,3aR,3bS,5aR,6R,8aS,8bS,9R)-2,9-dihydroxy-3a,5a-dimethyl-6-[(2R)-6-methyl-5-methylideneheptan-2-yl]-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.53% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.41% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.42% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.86% | 90.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.58% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.21% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.00% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.40% | 91.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.13% | 90.08% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.24% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.09% | 96.77% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.04% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.04% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.80% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.65% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.04% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.58% | 96.61% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 84.73% | 95.34% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.86% | 96.43% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.72% | 82.69% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 82.33% | 95.92% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.16% | 96.47% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.97% | 96.90% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.49% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.07% | 93.04% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.95% | 86.33% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.79% | 98.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.37% | 94.33% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 80.13% | 94.50% |
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 | 16086582 |
| LOTUS | LTS0205870 |
| wikiData | Q105153115 |