methyl (2S,6R)-6-[(4S,5S,7S,10S,13R,14R,17R)-7-hydroxy-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoate
| Internal ID | 1db7c0a2-7f7e-47e3-9a7a-87e8e6d17395 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Monohydroxy bile acids, alcohols and derivatives |
| IUPAC Name | methyl (2S,6R)-6-[(4S,5S,7S,10S,13R,14R,17R)-7-hydroxy-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H44O5/c1-16(18(3)28(34)35-7)8-9-17(2)20-10-11-21-26-24(32)14-22-19(4)23(31)12-13-29(22,5)27(26)25(33)15-30(20,21)6/h17-22,24,32H,1,8-15H2,2-7H3/t17-,18+,19+,20-,21+,22+,24+,29+,30-/m1/s1 |
| InChI Key | KREJDSDDOCJSGN-CBJOOTOESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H44O5 |
| Molecular Weight | 484.70 g/mol |
| Exact Mass | 484.31887450 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 5.20 |
| There are no found synonyms. |
![2D Structure of methyl (2S,6R)-6-[(4S,5S,7S,10S,13R,14R,17R)-7-hydroxy-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoate](https://plantaedb.com/storage/docs/compounds/2023/11/a6398690-85da-11ee-bc6e-19fea23151ee.jpg "2D Structure of methyl (2S,6R)-6-[(4S,5S,7S,10S,13R,14R,17R)-7-hydroxy-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL4072 | P07858 | Cathepsin B | 98.43% | 93.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.83% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.87% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.86% | 97.25% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 94.20% | 98.03% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 93.50% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.27% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.20% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.06% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.84% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.11% | 90.17% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.19% | 96.77% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.68% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.60% | 97.79% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.28% | 92.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.66% | 82.69% |
| CHEMBL3055 | P50613 | Cyclin-dependent kinase 7 | 86.13% | 81.88% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.29% | 96.38% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 85.21% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.86% | 90.71% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.76% | 91.24% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.45% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.01% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.75% | 97.50% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.70% | 95.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.49% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.87% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.76% | 96.90% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.69% | 95.56% |
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.
| There are no matching plants. |
| PubChem | 163193208 |
| LOTUS | LTS0131066 |
| wikiData | Q105144947 |