[(3S,4S,5S,10S,13R,14R,17R)-17-[(2R)-5-ethyl-6-methylhept-5-en-2-yl]-4,10,13,14-tetramethyl-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
| Internal ID | 29bc904c-d12e-4325-95eb-00e19d6a1e20 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(3S,4S,5S,10S,13R,14R,17R)-17-[(2R)-5-ethyl-6-methylhept-5-en-2-yl]-4,10,13,14-tetramethyl-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate |
| SMILES (Canonical) | CCC=CCC=CCC=CCCCCCCCC(=O)OC1CCC2(C(C1C)CCC3=C2CCC4(C3(CCC4C(C)CCC(=C(C)C)CC)C)C)C |
| SMILES (Isomeric) | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H]1CC[C@]2([C@H]([C@@H]1C)CCC3=C2CC[C@]4([C@]3(CC[C@@H]4[C@H](C)CCC(=C(C)C)CC)C)C)C |
| InChI | InChI=1S/C49H80O2/c1-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-46(50)51-45-33-34-47(7)42(39(45)6)29-30-44-43(47)32-36-48(8)41(31-35-49(44,48)9)38(5)27-28-40(11-2)37(3)4/h12-13,15-16,18-19,38-39,41-42,45H,10-11,14,17,20-36H2,1-9H3/b13-12-,16-15-,19-18-/t38-,39+,41-,42+,45+,47+,48-,49+/m1/s1 |
| InChI Key | UQLDWHRNVZMGNR-YXEBQCQDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C49H80O2 |
| Molecular Weight | 701.20 g/mol |
| Exact Mass | 700.61583179 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 16.30 |
| There are no found synonyms. |
![2D Structure of [(3S,4S,5S,10S,13R,14R,17R)-17-[(2R)-5-ethyl-6-methylhept-5-en-2-yl]-4,10,13,14-tetramethyl-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate](https://plantaedb.com/storage/docs/compounds/2023/11/729edda0-84e0-11ee-83eb-21487be860bc.jpg "2D Structure of [(3S,4S,5S,10S,13R,14R,17R)-17-[(2R)-5-ethyl-6-methylhept-5-en-2-yl]-4,10,13,14-tetramethyl-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate")
| 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 | 99.13% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.73% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.75% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.24% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.18% | 90.17% |
| CHEMBL233 | P35372 | Mu opioid receptor | 94.79% | 97.93% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 93.72% | 95.92% |
| CHEMBL236 | P41143 | Delta opioid receptor | 92.43% | 99.35% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.58% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.09% | 94.75% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 90.32% | 92.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.48% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.00% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.30% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.30% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.19% | 97.79% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.16% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.05% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.50% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.26% | 95.89% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.86% | 95.71% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.74% | 92.50% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 82.98% | 90.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.08% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.98% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.97% | 94.33% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.91% | 98.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.65% | 96.47% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.61% | 95.50% |
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.
| Goniophlebium mengtzeense |
| PubChem | 162921831 |
| LOTUS | LTS0135106 |
| wikiData | Q105277317 |