[(1S,2S,4aR,4bS,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-1,2,3,4,4a,5,6,7,8a,9-decahydrophenanthren-1-yl] acetate
| Internal ID | 64fa1b06-3497-43fb-8897-1900ba775911 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 16-oxosteroids |
| IUPAC Name | [(1S,2S,4aR,4bS,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-1,2,3,4,4a,5,6,7,8a,9-decahydrophenanthren-1-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H36O3/c1-14(2)16-7-9-18-17(20(16)25-15(3)24)8-10-19-21(4,13-23)11-6-12-22(18,19)5/h8,14,16,18-20,23H,6-7,9-13H2,1-5H3/t16-,18-,19-,20-,21-,22+/m0/s1 |
| InChI Key | YXDQUVQJILFBLK-HPMPOATDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H36O3 |
| Molecular Weight | 348.50 g/mol |
| Exact Mass | 348.26644501 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 4.80 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,4aR,4bS,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-1,2,3,4,4a,5,6,7,8a,9-decahydrophenanthren-1-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/41623b50-84c3-11ee-bff1-7dc35f372b06.jpg "2D Structure of [(1S,2S,4aR,4bS,8R,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-1,2,3,4,4a,5,6,7,8a,9-decahydrophenanthren-1-yl] acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.66% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.09% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.94% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.99% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.27% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.64% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.69% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.06% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.50% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.33% | 82.69% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.92% | 95.71% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.81% | 94.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.92% | 96.61% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.91% | 92.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.86% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.82% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.73% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.64% | 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.
| Nepeta teydea |
| PubChem | 101939199 |
| LOTUS | LTS0214130 |
| wikiData | Q105367510 |