[(3R,5R,8S,10S,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-5,6-dimethylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | 62f30618-20fa-4caa-8c77-2e7388191034 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(3R,5R,8S,10S,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-5,6-dimethylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | CC(C)C(C)(CCC(C)C1CCC2(C1(CC=C3C2CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)O |
| SMILES (Isomeric) | C[C@H](CC[C@](C)(C(C)C)O)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)OC(=O)C)C)C)C |
| InChI | InChI=1S/C33H56O3/c1-21(2)33(10,35)20-13-22(3)24-14-18-32(9)26-11-12-27-29(5,6)28(36-23(4)34)16-17-30(27,7)25(26)15-19-31(24,32)8/h15,21-22,24,26-28,35H,11-14,16-20H2,1-10H3/t22-,24-,26-,27+,28-,30-,31-,32+,33-/m1/s1 |
| InChI Key | CDGLBRLCMWBZAC-HYHGMDKCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H56O3 |
| Molecular Weight | 500.80 g/mol |
| Exact Mass | 500.42294564 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 8.90 |
| There are no found synonyms. |
![2D Structure of [(3R,5R,8S,10S,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-5,6-dimethylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/36815e50-85c6-11ee-b134-0dc8cd801f96.jpg "2D Structure of [(3R,5R,8S,10S,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-5,6-dimethylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.96% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.32% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.08% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.99% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.61% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.77% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.97% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.70% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.04% | 89.05% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.16% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.13% | 100.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 85.12% | 85.31% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.46% | 93.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.46% | 97.14% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.40% | 95.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.14% | 93.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.71% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.33% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.72% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.89% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.37% | 92.62% |
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.
| Prosthechea michuacana |
| PubChem | 49855356 |
| LOTUS | LTS0219632 |
| wikiData | Q104954433 |