9a-ethynyl-2-hydroxy-4,4,7a-trimethyl-9-oxo-2,3,3a,5,6,7,7b,8-octahydro-1bH-phenanthro[1,2-b]oxirene-1a-carbaldehyde
| Internal ID | 5cf442b7-30d6-49c1-bde4-ac024e728263 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids |
| IUPAC Name | 9a-ethynyl-2-hydroxy-4,4,7a-trimethyl-9-oxo-2,3,3a,5,6,7,7b,8-octahydro-1bH-phenanthro[1,2-b]oxirene-1a-carbaldehyde |
| SMILES (Canonical) | CC1(CCCC2(C1CC(C3C2CC(=O)C4(C3(O4)C=O)C#C)O)C)C |
| SMILES (Isomeric) | CC1(CCCC2(C1CC(C3C2CC(=O)C4(C3(O4)C=O)C#C)O)C)C |
| InChI | InChI=1S/C20H26O4/c1-5-19-15(23)9-12-16(20(19,11-21)24-19)13(22)10-14-17(2,3)7-6-8-18(12,14)4/h1,11-14,16,22H,6-10H2,2-4H3 |
| InChI Key | RLCVKAJQPCOLQK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O4 |
| Molecular Weight | 330.40 g/mol |
| Exact Mass | 330.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 66.90 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of 9a-ethynyl-2-hydroxy-4,4,7a-trimethyl-9-oxo-2,3,3a,5,6,7,7b,8-octahydro-1bH-phenanthro[1,2-b]oxirene-1a-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/85f129e0-859e-11ee-a293-f379c76a82ba.jpg "2D Structure of 9a-ethynyl-2-hydroxy-4,4,7a-trimethyl-9-oxo-2,3,3a,5,6,7,7b,8-octahydro-1bH-phenanthro[1,2-b]oxirene-1a-carbaldehyde")
| 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 | 95.45% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.01% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.86% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.78% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.78% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.53% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.68% | 90.71% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.32% | 92.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.17% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.15% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.14% | 86.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.81% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.47% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.10% | 95.89% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 82.86% | 100.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.11% | 89.63% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.70% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.13% | 89.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.02% | 82.38% |
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.
| Calliandra californica |
| PubChem | 73162428 |
| LOTUS | LTS0217789 |
| wikiData | Q105239815 |