[(3S,5S,9R,10R,11R,13R,14R,17R)-17-[(5R)-5-ethyl-6-methylhept-1-en-2-yl]-11-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
| Internal ID | 839d8f3b-65f7-4978-941a-6674e1e3e2b9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(3S,5S,9R,10R,11R,13R,14R,17R)-17-[(5R)-5-ethyl-6-methylhept-1-en-2-yl]-11-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H50O4/c1-7-24(22(2)3)14-13-23(4)28-15-16-29-27-20-31(37)30-19-26(40-34(39)25-11-9-8-10-12-25)17-18-35(30,5)33(27)32(38)21-36(28,29)6/h8-12,20,22,24,26,28-30,32-33,38H,4,7,13-19,21H2,1-3,5-6H3/t24-,26+,28-,29+,30-,32-,33-,35+,36-/m1/s1 |
| InChI Key | AKYLOCBWNOEPCY-NDIYSBOUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C36H50O4 |
| Molecular Weight | 546.80 g/mol |
| Exact Mass | 546.37091007 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 8.70 |
| There are no found synonyms. |
![2D Structure of [(3S,5S,9R,10R,11R,13R,14R,17R)-17-[(5R)-5-ethyl-6-methylhept-1-en-2-yl]-11-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/062a0b60-867e-11ee-8a6d-03490623cf96.jpg "2D Structure of [(3S,5S,9R,10R,11R,13R,14R,17R)-17-[(5R)-5-ethyl-6-methylhept-1-en-2-yl]-11-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.47% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 97.36% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.11% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 95.37% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.24% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.22% | 90.17% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 93.24% | 94.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.59% | 95.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 92.51% | 94.08% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.15% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.70% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.63% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.20% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.61% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.08% | 99.23% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 86.66% | 94.97% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.43% | 93.03% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 86.34% | 97.53% |
| CHEMBL240 | Q12809 | HERG | 84.73% | 89.76% |
| CHEMBL5028 | O14672 | ADAM10 | 84.57% | 97.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.21% | 96.38% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.83% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.71% | 97.14% |
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.
| Physalis lagascae |
| PubChem | 102067218 |
| LOTUS | LTS0069881 |
| wikiData | Q104913928 |