(3R,3aR,5aS,7aR,9S,11aS,13aS,13bR)-9-hydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,13,13b-dodecahydrocyclopenta[a]chrysene-6,12-dione
| Internal ID | 65b26e0c-6374-467c-8865-070bb4112726 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3R,3aR,5aS,7aR,9S,11aS,13aS,13bR)-9-hydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,13,13b-dodecahydrocyclopenta[a]chrysene-6,12-dione |
| SMILES (Canonical) | CC(C)C1CCC2C1(CCC3(C2(CC(=O)C4=C3C(=O)CC5C4(CCC(C5(C)C)O)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(CC[C@@H](C5(C)C)O)C)C)C)C |
| InChI | InChI=1S/C30H46O3/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/h17-18,21-23,33H,9-16H2,1-8H3/t18-,21-,22+,23+,27-,28+,29-,30+/m1/s1 |
| InChI Key | TWWFTEIDBDUQPG-WQXOLHOHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O3 |
| Molecular Weight | 454.70 g/mol |
| Exact Mass | 454.34469533 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 6.90 |
| There are no found synonyms. |
![2D Structure of (3R,3aR,5aS,7aR,9S,11aS,13aS,13bR)-9-hydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,13,13b-dodecahydrocyclopenta[a]chrysene-6,12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/e4ea8c30-865d-11ee-beb5-eb3a1441aa41.jpg "2D Structure of (3R,3aR,5aS,7aR,9S,11aS,13aS,13bR)-9-hydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,7,7a,9,10,11,13,13b-dodecahydrocyclopenta[a]chrysene-6,12-dione")
| 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 | 97.05% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.26% | 96.38% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.78% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.46% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.19% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.81% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.27% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.76% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.54% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.75% | 97.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.97% | 92.88% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.44% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.22% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.85% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.26% | 94.75% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.07% | 95.00% |
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 | 14414415 |
| LOTUS | LTS0157961 |
| wikiData | Q105266159 |