1-[(3R,3aR,5aR,5bR,7aS,11aS,11bR,13aS,13bR)-3-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-3-yl]ethanone
| Internal ID | 5f7ebee3-8cd9-49ae-883a-ed90e4cb68d8 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 20-oxosteroids |
| IUPAC Name | 1-[(3R,3aR,5aR,5bR,7aS,11aS,11bR,13aS,13bR)-3-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-3-yl]ethanone |
| SMILES (Canonical) | CC(=O)C1(CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C)O |
| SMILES (Isomeric) | CC(=O)[C@]1(CC[C@]2([C@H]1CC[C@@]3([C@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C)O |
| InChI | InChI=1S/C29H48O2/c1-19(30)29(31)18-17-26(5)22-10-9-21-25(4)14-8-13-24(2,3)20(25)11-15-27(21,6)28(22,7)16-12-23(26)29/h20-23,31H,8-18H2,1-7H3/t20-,21+,22-,23+,25-,26+,27+,28+,29-/m0/s1 |
| InChI Key | VRAGAYVLFJOKAS-GGNNMAOMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H48O2 |
| Molecular Weight | 428.70 g/mol |
| Exact Mass | 428.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 8.30 |
| There are no found synonyms. |
![2D Structure of 1-[(3R,3aR,5aR,5bR,7aS,11aS,11bR,13aS,13bR)-3-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-3-yl]ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/180e9e40-85e7-11ee-8bf2-65b0476c17f5.jpg "2D Structure of 1-[(3R,3aR,5aR,5bR,7aS,11aS,11bR,13aS,13bR)-3-hydroxy-5a,5b,8,8,11a,13b-hexamethyl-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-3-yl]ethanone")
| 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 | 94.37% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.66% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.68% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.06% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.35% | 92.94% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.77% | 93.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.68% | 96.61% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.80% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.48% | 94.45% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.19% | 93.04% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.99% | 98.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.86% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.07% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.44% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.90% | 95.89% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 80.46% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.18% | 94.33% |
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.
| Adiantum pedatum |
| PubChem | 162897135 |
| LOTUS | LTS0064579 |
| wikiData | Q105291643 |