[17-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-7-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] tetradecanoate
| Internal ID | f6b425ab-188e-412d-87a0-c131fb001fe2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [17-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-7-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] tetradecanoate |
| SMILES (Canonical) | CCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3C(C=C2C1)O)CCC4C(C)C(CC(CC)C(C)C)O)C)C |
| SMILES (Isomeric) | CCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3C(C=C2C1)O)CCC4C(C)C(CC(CC)C(C)C)O)C)C |
| InChI | InChI=1S/C43H76O4/c1-8-10-11-12-13-14-15-16-17-18-19-20-40(46)47-34-23-25-42(6)33(28-34)29-39(45)41-36-22-21-35(43(36,7)26-24-37(41)42)31(5)38(44)27-32(9-2)30(3)4/h29-32,34-39,41,44-45H,8-28H2,1-7H3 |
| InChI Key | WOLDVGUKMWKRSF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C43H76O4 |
| Molecular Weight | 657.10 g/mol |
| Exact Mass | 656.57436090 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 13.70 |
| There are no found synonyms. |
![2D Structure of [17-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-7-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] tetradecanoate](https://plantaedb.com/storage/docs/compounds/2023/11/4008d0f0-8575-11ee-bdda-6703f1611839.jpg "2D Structure of [17-(5-ethyl-3-hydroxy-6-methylheptan-2-yl)-7-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] tetradecanoate")
| 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 | 99.39% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.16% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.52% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.77% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.56% | 94.45% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 93.70% | 92.86% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 93.62% | 98.03% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.55% | 97.79% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.52% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.95% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.90% | 100.00% |
| CHEMBL240 | Q12809 | HERG | 91.64% | 89.76% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.93% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 90.92% | 92.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.76% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.91% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.67% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.49% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.94% | 93.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.53% | 94.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.22% | 86.33% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 85.73% | 94.66% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.34% | 95.50% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.54% | 97.29% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.03% | 94.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.38% | 82.69% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.34% | 98.10% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.26% | 98.59% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.16% | 91.24% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.10% | 90.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.10% | 90.08% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 80.04% | 94.50% |
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.
| Sinacalia tangutica |
| PubChem | 163064568 |
| LOTUS | LTS0076331 |
| wikiData | Q105309570 |