methyl (E,5R,6S)-5-acetyloxy-6-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoate
| Internal ID | 07b53444-330d-4d90-a67f-4e397b07f3da |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives |
| IUPAC Name | methyl (E,5R,6S)-5-acetyloxy-6-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H42O5/c1-18(28(33)34-6)7-12-27(35-20(3)31)19(2)24-10-11-25-23-9-8-21-17-22(32)13-15-29(21,4)26(23)14-16-30(24,25)5/h7,13,15,17,19,23-27H,8-12,14,16H2,1-6H3/b18-7+/t19-,23-,24+,25-,26-,27+,29-,30+/m0/s1 |
| InChI Key | CJXWFEZBFQONFN-YZOWWEOWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H42O5 |
| Molecular Weight | 482.60 g/mol |
| Exact Mass | 482.30322444 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 6.70 |
| There are no found synonyms. |
![2D Structure of methyl (E,5R,6S)-5-acetyloxy-6-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/3b745a50-8545-11ee-988f-75e018f3142e.jpg "2D Structure of methyl (E,5R,6S)-5-acetyloxy-6-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoate")
| 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 | 98.65% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.00% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.31% | 94.45% |
| CHEMBL240 | Q12809 | HERG | 96.20% | 89.76% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 95.54% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.41% | 98.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 92.97% | 96.43% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.73% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.53% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.55% | 97.25% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 88.89% | 85.30% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.46% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.75% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.73% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.36% | 96.61% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.14% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.68% | 92.62% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.07% | 94.33% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.53% | 98.59% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.03% | 91.07% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.61% | 95.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.78% | 82.69% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.72% | 89.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.34% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.93% | 97.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.72% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.72% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.23% | 85.14% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.11% | 96.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11340649 |
| LOTUS | LTS0101376 |
| wikiData | Q104961868 |