3,9-Dihydroxy-3a-(hydroxymethyl)-5a,5b,8,8-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-10-one
| Internal ID | 0e705677-b858-46d3-832d-cfd6c9871936 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 17-hydroxysteroids |
| IUPAC Name | 3,9-dihydroxy-3a-(hydroxymethyl)-5a,5b,8,8-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-10-one |
| SMILES (Canonical) | CC(=C)C1CC(C2(C1C3CCC4C5=CC(=O)C(C(C5CCC4(C3(CC2)C)C)(C)C)O)CO)O |
| SMILES (Isomeric) | CC(=C)C1CC(C2(C1C3CCC4C5=CC(=O)C(C(C5CCC4(C3(CC2)C)C)(C)C)O)CO)O |
| InChI | InChI=1S/C29H44O4/c1-16(2)17-14-23(32)29(15-30)12-11-28(6)21(24(17)29)8-7-20-18-13-22(31)25(33)26(3,4)19(18)9-10-27(20,28)5/h13,17,19-21,23-25,30,32-33H,1,7-12,14-15H2,2-6H3 |
| InChI Key | XGIBCWOSTMRYAN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H44O4 |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.32395988 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 5.80 |
| There are no found synonyms. |
![2D Structure of 3,9-Dihydroxy-3a-(hydroxymethyl)-5a,5b,8,8-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-10-one](https://plantaedb.com/storage/docs/compounds/2023/11/417e0f10-8200-11ee-8e24-137fc27cf741.jpg "2D Structure of 3,9-Dihydroxy-3a-(hydroxymethyl)-5a,5b,8,8-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-10-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.83% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.70% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.52% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.97% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.49% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.52% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.17% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.67% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.05% | 95.93% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.01% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.72% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.70% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.05% | 96.38% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.78% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.30% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.46% | 92.94% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.39% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.27% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.72% | 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.
| Nerium oleander |
| PubChem | 162972991 |
| LOTUS | LTS0251985 |
| wikiData | Q105327614 |