(3R,3aR,5aS,7aR,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-2,3,4,5,7,7a,10,11,13,13b-decahydro-1H-cyclopenta[a]chrysene-6,9,12-trione
| Internal ID | 33d01ecf-8f4c-42f1-9ab3-ac572c4c8df4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3R,3aR,5aS,7aR,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-2,3,4,5,7,7a,10,11,13,13b-decahydro-1H-cyclopenta[a]chrysene-6,9,12-trione |
| SMILES (Canonical) | CC(C)C1CCC2C1(CCC3(C2(CC(=O)C4=C3C(=O)CC5C4(CCC(=O)C5(C)C)C)C)C)C |
| SMILES (Isomeric) | CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC(=O)C4=C3C(=O)C[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)C |
| InChI | InChI=1S/C30H44O3/c1-17(2)18-9-10-21-27(18,5)13-14-29(7)25-19(31)15-22-26(3,4)23(33)11-12-28(22,6)24(25)20(32)16-30(21,29)8/h17-18,21-22H,9-16H2,1-8H3/t18-,21-,22+,27-,28+,29-,30+/m1/s1 |
| InChI Key | HAGQVUXLNARQFF-JLEISJNOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H44O3 |
| Molecular Weight | 452.70 g/mol |
| Exact Mass | 452.32904526 g/mol |
| Topological Polar Surface Area (TPSA) | 51.20 Ų |
| XlogP | 6.50 |
| There are no found synonyms. |
![2D Structure of (3R,3aR,5aS,7aR,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-2,3,4,5,7,7a,10,11,13,13b-decahydro-1H-cyclopenta[a]chrysene-6,9,12-trione](https://plantaedb.com/storage/docs/compounds/2023/11/15d38160-8813-11ee-ad47-17c0422cd2b7.jpg "2D Structure of (3R,3aR,5aS,7aR,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-2,3,4,5,7,7a,10,11,13,13b-decahydro-1H-cyclopenta[a]chrysene-6,9,12-trione")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.18% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.49% | 96.38% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.44% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.61% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.04% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.37% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.55% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.29% | 94.45% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.07% | 95.38% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 84.79% | 92.51% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.75% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.34% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.02% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.93% | 93.04% |
| CHEMBL4072 | P07858 | Cathepsin B | 83.36% | 93.67% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.29% | 92.88% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.11% | 85.30% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 82.73% | 80.96% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.40% | 97.79% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 82.11% | 95.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.66% | 96.09% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 81.33% | 93.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.09% | 95.89% |
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.
| Euphorbia maculata |
| PubChem | 14414433 |
| LOTUS | LTS0158097 |
| wikiData | Q104399903 |