(1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
| Internal ID | d1bef213-a9c9-421f-9e18-8d700326025a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives |
| IUPAC Name | (1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one |
| SMILES (Canonical) | CC(=O)C1CCC2(C1C3CCC4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)C |
| SMILES (Isomeric) | CC(=O)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C |
| InChI | InChI=1S/C29H46O2/c1-18(30)19-10-13-26(4)16-17-28(6)20(24(19)26)8-9-22-27(5)14-12-23(31)25(2,3)21(27)11-15-29(22,28)7/h19-22,24H,8-17H2,1-7H3/t19-,20+,21-,22+,24+,26+,27-,28+,29+/m0/s1 |
| InChI Key | KBNLDLGROQKYEQ-XFPNZXGSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H46O2 |
| Molecular Weight | 426.70 g/mol |
| Exact Mass | 426.349780706 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 7.50 |
| There are no found synonyms. |
![2D Structure of (1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-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/2023/11/56449980-8584-11ee-af33-b3ad63b93f5d.jpg "2D Structure of (1R,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bS)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.91% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.16% | 92.94% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.73% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.74% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.56% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.70% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.88% | 96.38% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.13% | 82.69% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.98% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.98% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.67% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.24% | 91.19% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.72% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.65% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.08% | 97.25% |
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.
| Dorstenia convexa |
| Salacia chinensis |
| PubChem | 155542326 |
| LOTUS | LTS0133149 |
| wikiData | Q105138382 |