5-[[17-(5,6-dihydroxy-6-methylheptan-2-yl)-2,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
| Internal ID | 3845bc80-13a1-451b-845b-409d566c67f4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 5-[[17-(5,6-dihydroxy-6-methylheptan-2-yl)-2,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H60O9/c1-20(10-13-26(38)32(4,5)43)21-14-15-35(8)22-11-12-25-31(2,3)30(45-29(42)19-33(6,44)18-28(40)41)24(37)17-34(25,7)23(22)16-27(39)36(21,35)9/h20-21,24-27,30,37-39,43-44H,10-19H2,1-9H3,(H,40,41) |
| InChI Key | VWKSQQHPNMUNOC-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C36H60O9 |
| Molecular Weight | 636.90 g/mol |
| Exact Mass | 636.42373349 g/mol |
| Topological Polar Surface Area (TPSA) | 165.00 Ų |
| XlogP | 3.90 |
| AKOS040738810 |
![2D Structure of 5-[[17-(5,6-dihydroxy-6-methylheptan-2-yl)-2,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/b3e80b60-8450-11ee-9705-d151f310e90e.jpg "2D Structure of 5-[[17-(5,6-dihydroxy-6-methylheptan-2-yl)-2,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid")
| 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 | 98.76% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.73% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.03% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.75% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.01% | 85.14% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 90.80% | 85.31% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.44% | 93.56% |
| CHEMBL233 | P35372 | Mu opioid receptor | 89.85% | 97.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.31% | 90.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.78% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.23% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.60% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.86% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.75% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.36% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 84.33% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.12% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.71% | 93.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.68% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.42% | 89.50% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 83.02% | 99.00% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.01% | 82.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.79% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.75% | 98.10% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.36% | 90.24% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.16% | 97.79% |
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.
| There are no matching plants. |
| PubChem | 45782955 |
| LOTUS | LTS0083098 |
| wikiData | Q104199848 |