(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-acetyl-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
| Internal ID | 2375532d-a7d2-4766-84c2-ed20c02dcafe |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 18-hydroxysteroids |
| IUPAC Name | (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-acetyl-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H46O3/c1-18(31)19-9-14-29(17-30)16-15-27(5)20(24(19)29)7-8-22-26(4)12-11-23(32)25(2,3)21(26)10-13-28(22,27)6/h19-22,24,30H,7-17H2,1-6H3/t19-,20+,21-,22+,24+,26-,27+,28+,29+/m0/s1 |
| InChI Key | SBGAOXXBGLEFSF-KCFSSZNISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H46O3 |
| Molecular Weight | 442.70 g/mol |
| Exact Mass | 442.34469533 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 5.90 |
| There are no found synonyms. |
![2D Structure of (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-acetyl-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/10bd0150-87ec-11ee-b112-21658507a0da.jpg "2D Structure of (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-acetyl-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.11% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.90% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.60% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.51% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.95% | 98.95% |
| CHEMBL204 | P00734 | Thrombin | 86.57% | 96.01% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.13% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.72% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.71% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.20% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.95% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.60% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.56% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.82% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.73% | 94.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 80.59% | 92.97% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.26% | 96.38% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.00% | 82.69% |
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.
| There are no matching plants. |
| PubChem | 162956674 |
| LOTUS | LTS0058652 |
| wikiData | Q105249406 |