[3-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
| Internal ID | aeb0ce53-40fd-4864-8914-6d0bac50d69e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [3-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate |
| SMILES (Canonical) | CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O)C)C)OC(=O)C)C)O)C |
| SMILES (Isomeric) | CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O)C)C)OC(=O)C)C)O)C |
| InChI | InChI=1S/C32H54O4/c1-20(2)11-10-15-32(9,35)22-12-17-31(8)27(22)23(36-21(3)33)19-25-29(6)16-14-26(34)28(4,5)24(29)13-18-30(25,31)7/h11,22-27,34-35H,10,12-19H2,1-9H3 |
| InChI Key | LKRKFHZNHGXEGW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H54O4 |
| Molecular Weight | 502.80 g/mol |
| Exact Mass | 502.40221020 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 7.80 |
| There are no found synonyms. |
![2D Structure of [3-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f3641520-85fe-11ee-8dc3-cd0c0437fab2.jpg "2D Structure of [3-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-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 | 94.59% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.35% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.12% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.08% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.64% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.80% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.63% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.01% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.65% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.55% | 96.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.25% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.67% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.55% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 84.05% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.42% | 91.07% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.25% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.88% | 92.94% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 81.78% | 95.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.39% | 90.24% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.28% | 94.33% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.04% | 94.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.50% | 90.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.00% | 94.62% |
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.
| Betula pendula subsp. mandshurica |
| PubChem | 14448051 |
| LOTUS | LTS0173852 |
| wikiData | Q105153237 |