(2R,6R)-6-[(5S,10S,13R,14S,15S,17S)-15-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
| Internal ID | dccc485e-2091-4bf0-9699-023b87331fa9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2R,6R)-6-[(5S,10S,13R,14S,15S,17S)-15-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H44O6/c1-16(12-18(31)13-17(2)26(35)36)20-14-24(34)30(7)19-8-9-22-27(3,4)23(33)10-11-28(22,5)25(19)21(32)15-29(20,30)6/h16-17,20,22,24,34H,8-15H2,1-7H3,(H,35,36)/t16-,17-,20+,22-,24+,28+,29-,30+/m1/s1 |
| InChI Key | XRXBNTYHQXKSAO-BPCOHUPZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H44O6 |
| Molecular Weight | 500.70 g/mol |
| Exact Mass | 500.31378912 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of (2R,6R)-6-[(5S,10S,13R,14S,15S,17S)-15-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/03e18470-849c-11ee-ac11-4953c45d60f0.jpg "2D Structure of (2R,6R)-6-[(5S,10S,13R,14S,15S,17S)-15-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.91% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.22% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.08% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.70% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.78% | 93.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.21% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.64% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.00% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.18% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.50% | 99.23% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.13% | 96.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.57% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.11% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.38% | 97.25% |
| CHEMBL5028 | O14672 | ADAM10 | 82.06% | 97.50% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.56% | 95.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.10% | 91.19% |
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 | 154496611 |
| LOTUS | LTS0198868 |
| wikiData | Q105340862 |