methyl (2R,6R)-6-[(4R,5R,7S,10S,13R,14R,17R)-4,7-dihydroxy-4,10,13-trimethyl-3,11-dioxo-1,2,5,6,7,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoate
| Internal ID | 53e1db88-3267-4b79-9236-74ca0921e575 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Dihydroxy bile acids, alcohols and derivatives |
| IUPAC Name | methyl (2R,6R)-6-[(4R,5R,7S,10S,13R,14R,17R)-4,7-dihydroxy-4,10,13-trimethyl-3,11-dioxo-1,2,5,6,7,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H44O6/c1-16(18(3)27(34)36-7)8-9-17(2)19-10-11-20-25-21(31)14-23-28(4,13-12-24(33)30(23,6)35)26(25)22(32)15-29(19,20)5/h17-21,23,31,35H,1,8-15H2,2-7H3/t17-,18-,19-,20+,21+,23-,28+,29-,30-/m1/s1 |
| InChI Key | HQWYIQDEBGBHLM-YFOTXEKSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H44O6 |
| Molecular Weight | 500.70 g/mol |
| Exact Mass | 500.31378912 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of methyl (2R,6R)-6-[(4R,5R,7S,10S,13R,14R,17R)-4,7-dihydroxy-4,10,13-trimethyl-3,11-dioxo-1,2,5,6,7,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoate](https://plantaedb.com/storage/docs/compounds/2023/11/9d690850-85e7-11ee-a5a6-a7f5a83a868a.jpg "2D Structure of methyl (2R,6R)-6-[(4R,5R,7S,10S,13R,14R,17R)-4,7-dihydroxy-4,10,13-trimethyl-3,11-dioxo-1,2,5,6,7,12,14,15,16,17-decahydrocyclopenta[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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.78% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.54% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.11% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 95.08% | 91.19% |
| CHEMBL4072 | P07858 | Cathepsin B | 94.51% | 93.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.92% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.03% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.80% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.58% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.25% | 82.69% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 92.13% | 91.07% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 91.71% | 98.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.80% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.05% | 97.79% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.92% | 92.62% |
| CHEMBL3055 | P50613 | Cyclin-dependent kinase 7 | 87.61% | 81.88% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.88% | 91.24% |
| CHEMBL4630 | O14757 | Serine/threonine-protein kinase Chk1 | 85.69% | 97.03% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.99% | 96.38% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.71% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.04% | 93.03% |
| CHEMBL3837 | P07711 | Cathepsin L | 83.11% | 96.61% |
| CHEMBL5028 | O14672 | ADAM10 | 82.87% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.29% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.08% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.89% | 94.33% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.82% | 97.50% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 81.36% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.81% | 89.63% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.23% | 96.90% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.19% | 96.00% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 80.07% | 91.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.01% | 90.71% |
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 | 76328319 |
| LOTUS | LTS0205063 |
| wikiData | Q105032480 |