[(1S,3aR,5aR,5bS,7aR,9S,11aS,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate
| Internal ID | 42ab3eae-d269-4825-a93d-cfa60217cff3 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Delta-5-steroids |
| IUPAC Name | [(1S,3aR,5aR,5bS,7aR,9S,11aS,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate |
| SMILES (Canonical) | CC(C)C1CCC2(C1C3CC=C4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C)C)C |
| SMILES (Isomeric) | CC(C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC=C4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)C)C)C |
| InChI | InChI=1S/C32H52O2/c1-20(2)22-12-15-29(6)18-19-31(8)23(27(22)29)10-11-25-30(7)16-14-26(34-21(3)33)28(4,5)24(30)13-17-32(25,31)9/h11,20,22-24,26-27H,10,12-19H2,1-9H3/t22-,23+,24-,26-,27+,29+,30-,31+,32+/m0/s1 |
| InChI Key | PLBUOEGUHNLVRB-LDYPLXNNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H52O2 |
| Molecular Weight | 468.80 g/mol |
| Exact Mass | 468.396730897 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 9.70 |
| There are no found synonyms. |
![2D Structure of [(1S,3aR,5aR,5bS,7aR,9S,11aS,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/291e2850-82e8-11ee-9dc7-c3ed0e96cca0.jpg "2D Structure of [(1S,3aR,5aR,5bS,7aR,9S,11aS,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.07% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.98% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.06% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.66% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.83% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.44% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.39% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.41% | 95.89% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.79% | 91.24% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.64% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.42% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.32% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.23% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.85% | 99.23% |
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.
| Lasiolaena santosii |
| Richterago discoidea |
| Richterago polymorpha |
| PubChem | 162978552 |
| LOTUS | LTS0238096 |
| wikiData | Q105210809 |