(5R)-5-methyl-5-[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one
| Internal ID | dc0366ba-9cf7-45b4-a869-1436a334400d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (5R)-5-methyl-5-[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one |
| SMILES (Canonical) | CC1(C2CCC3(C(C2(CCC1=O)C)CCC4C3(CCC4C5(CCC(=O)O5)C)C)C)C |
| SMILES (Isomeric) | C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)[C@]5(CCC(=O)O5)C |
| InChI | InChI=1S/C27H42O3/c1-23(2)19-10-15-26(5)20(24(19,3)13-11-21(23)28)8-7-17-18(9-14-25(17,26)4)27(6)16-12-22(29)30-27/h17-20H,7-16H2,1-6H3/t17-,18+,19+,20-,24+,25-,26-,27-/m1/s1 |
| InChI Key | NOLGXQBEFHYZHI-YHHBCDBUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H42O3 |
| Molecular Weight | 414.60 g/mol |
| Exact Mass | 414.31339520 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 6.50 |
| There are no found synonyms. |
![2D Structure of (5R)-5-methyl-5-[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/0de12eb0-83ec-11ee-8b26-af4a667df0cf.jpg "2D Structure of (5R)-5-methyl-5-[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.51% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.37% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.75% | 100.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 86.42% | 85.30% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.66% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.45% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.16% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.10% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.70% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.24% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.13% | 97.25% |
| CHEMBL4072 | P07858 | Cathepsin B | 82.05% | 93.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.97% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.94% | 94.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.78% | 82.69% |
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.
| Aglaia forbesii |
| Cleome brachycarpa |
| PubChem | 163195163 |
| LOTUS | LTS0018567 |
| wikiData | Q105182628 |