9a-ethynyl-2-hydroxy-1a-(hydroxymethyl)-4,4,7a-trimethyl-2,3,3a,5,6,7,7b,8-octahydro-1bH-phenanthro[1,2-b]oxiren-9-one
| Internal ID | 0f02a95b-7eb7-49ab-8b31-5b42ecaa3956 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids |
| IUPAC Name | 9a-ethynyl-2-hydroxy-1a-(hydroxymethyl)-4,4,7a-trimethyl-2,3,3a,5,6,7,7b,8-octahydro-1bH-phenanthro[1,2-b]oxiren-9-one |
| SMILES (Canonical) | CC1(CCCC2(C1CC(C3C2CC(=O)C4(C3(O4)CO)C#C)O)C)C |
| SMILES (Isomeric) | CC1(CCCC2(C1CC(C3C2CC(=O)C4(C3(O4)CO)C#C)O)C)C |
| InChI | InChI=1S/C20H28O4/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/h1,12-14,16,21-22H,6-11H2,2-4H3 |
| InChI Key | OALKGOAONKVJBG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O4 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 70.10 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of 9a-ethynyl-2-hydroxy-1a-(hydroxymethyl)-4,4,7a-trimethyl-2,3,3a,5,6,7,7b,8-octahydro-1bH-phenanthro[1,2-b]oxiren-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/7d35f220-863f-11ee-8ba6-5968f638988b.jpg "2D Structure of 9a-ethynyl-2-hydroxy-1a-(hydroxymethyl)-4,4,7a-trimethyl-2,3,3a,5,6,7,7b,8-octahydro-1bH-phenanthro[1,2-b]oxiren-9-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.10% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.43% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.75% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.22% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.81% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.79% | 97.79% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.00% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.58% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.44% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.61% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.48% | 99.23% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.36% | 96.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.54% | 90.71% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.61% | 93.04% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.49% | 98.03% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.84% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.81% | 95.56% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.44% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.15% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.38% | 96.61% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.08% | 95.83% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 80.39% | 100.00% |
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.
| Calliandra californica |
| PubChem | 73162429 |
| LOTUS | LTS0198725 |
| wikiData | Q105188727 |