[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
| Internal ID | f8ab4999-5ae0-47f6-8d2b-93303324792a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate |
| SMILES (Canonical) | CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC=O)C)C)C(C)C |
| SMILES (Isomeric) | CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC=O)C)C)C(C)C |
| InChI | InChI=1S/C30H50O2/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(32-19-31)14-16-29(23,5)28(25)15-17-30(26,27)6/h10,19-22,24-28H,7-9,11-18H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29+,30-/m1/s1 |
| InChI Key | OLLAJSNLQPFYSL-VHZNKUSHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O2 |
| Molecular Weight | 442.70 g/mol |
| Exact Mass | 442.381080833 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 9.90 |
| There are no found synonyms. |
![2D Structure of [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate](https://plantaedb.com/storage/docs/compounds/2023/11/65c04b70-8556-11ee-b2c6-2b70ee4dcb41.jpg "2D Structure of [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate")
| 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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 99.48% | 89.76% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.27% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.14% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.88% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.63% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.62% | 100.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 91.17% | 90.24% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.96% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.89% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.69% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.56% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.79% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.34% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.04% | 91.11% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.53% | 89.62% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.91% | 93.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.70% | 98.59% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.22% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.07% | 82.69% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.99% | 95.93% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.96% | 85.31% |
| CHEMBL3837 | P07711 | Cathepsin L | 81.65% | 96.61% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.95% | 94.75% |
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.
| Syzygium siamense |
| PubChem | 15864211 |
| LOTUS | LTS0077109 |
| wikiData | Q105194012 |