[17-(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] heptadec-16-en-12-ynoate
| Internal ID | 33ecfbe1-a19e-4d45-b014-19d851bdb580 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [17-(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] heptadec-16-en-12-ynoate |
| SMILES (Canonical) | CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCCCCCCCCCC#CCCC=C)C)C)C(C)C |
| SMILES (Isomeric) | CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCCCCCCCCCC#CCCC=C)C)C)C(C)C |
| InChI | InChI=1S/C46H76O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)36(5)24-25-37(9-2)35(3)4/h8,26,35-37,39-43H,1,9-11,14-25,27-34H2,2-7H3 |
| InChI Key | LNTYJLOIEKIRMQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C46H76O2 |
| Molecular Weight | 661.10 g/mol |
| Exact Mass | 660.58453166 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 16.10 |
| There are no found synonyms. |
![2D Structure of [17-(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] heptadec-16-en-12-ynoate](https://plantaedb.com/storage/docs/compounds/2023/11/39750530-862a-11ee-9310-092e010a0aea.jpg "2D Structure of [17-(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] heptadec-16-en-12-ynoate")
| 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 | 99.14% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 99.08% | 89.76% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.68% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.57% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.02% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 95.19% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.16% | 99.17% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 92.52% | 94.08% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.75% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.85% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.34% | 100.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 88.95% | 94.45% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.87% | 96.43% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.78% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.00% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.70% | 90.71% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 86.27% | 92.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.42% | 95.17% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.41% | 89.05% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.36% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.72% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.50% | 92.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.37% | 97.79% |
| CHEMBL5028 | O14672 | ADAM10 | 83.47% | 97.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.40% | 90.17% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.56% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.25% | 91.19% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.94% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.86% | 95.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.72% | 89.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.66% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.58% | 96.38% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 81.56% | 89.92% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.11% | 94.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.89% | 93.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.79% | 90.24% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.71% | 92.62% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 80.62% | 92.12% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.57% | 94.62% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 80.46% | 94.97% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.21% | 94.33% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.17% | 98.03% |
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.
| Scleropyrum pentandrum |
| PubChem | 73032422 |
| LOTUS | LTS0089258 |
| wikiData | Q105154502 |