methyl (E,4R,6R)-4-hydroxy-6-[(3R,5R,9R,10R,13S,17S)-3-hydroxy-4,4,10,13,17-pentamethyl-15-oxo-1,2,3,5,6,7,9,11,12,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoate
| Internal ID | cd5ad02b-9095-4a14-b21a-254a07c5fc7e |
| 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 (E,4R,6R)-4-hydroxy-6-[(3R,5R,9R,10R,13S,17S)-3-hydroxy-4,4,10,13,17-pentamethyl-15-oxo-1,2,3,5,6,7,9,11,12,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H48O5/c1-18(27(35)36-8)15-20(32)16-19(2)31(7)17-23(33)26-21-9-10-24-28(3,4)25(34)12-13-29(24,5)22(21)11-14-30(26,31)6/h15,19-20,22,24-25,32,34H,9-14,16-17H2,1-8H3/b18-15+/t19-,20+,22+,24+,25-,29-,30-,31+/m1/s1 |
| InChI Key | SBOYORXZEZYALE-YMHVJQCZSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C31H48O5 |
| Molecular Weight | 500.70 g/mol |
| Exact Mass | 500.35017463 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 5.60 |
| There are no found synonyms. |
![2D Structure of methyl (E,4R,6R)-4-hydroxy-6-[(3R,5R,9R,10R,13S,17S)-3-hydroxy-4,4,10,13,17-pentamethyl-15-oxo-1,2,3,5,6,7,9,11,12,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/07/925b40b0-2484-11ee-a7b5-b18ba0ae0f47.jpg "2D Structure of methyl (E,4R,6R)-4-hydroxy-6-[(3R,5R,9R,10R,13S,17S)-3-hydroxy-4,4,10,13,17-pentamethyl-15-oxo-1,2,3,5,6,7,9,11,12,16-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.87% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.40% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.84% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.48% | 90.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.76% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.57% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.97% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.83% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.77% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.53% | 94.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.50% | 85.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.04% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.35% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.69% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.77% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.51% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.26% | 99.17% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 85.01% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.72% | 99.23% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.33% | 89.50% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.37% | 92.88% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.11% | 95.56% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.37% | 95.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.01% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.84% | 100.00% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 81.16% | 96.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.69% | 89.00% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 44575715 |
| NPASS | NPC253826 |
| ChEMBL | CHEMBL487488 |
| LOTUS | LTS0105047 |
| wikiData | Q105249596 |