(1S,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one
| Internal ID | 68e7cdbc-ff2a-4c17-a656-6fd47a1119e4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1S,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one |
| SMILES (Canonical) | CC(C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(C=CC(=O)C5(C)C)C)C)C |
| SMILES (Isomeric) | CC(C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C=CC(=O)C5(C)C)C)C)C |
| InChI | InChI=1S/C30H48O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h13,15,19-23,25H,9-12,14,16-18H2,1-8H3/t20-,21+,22-,23+,25+,27+,28-,29+,30+/m0/s1 |
| InChI Key | BVLATQJWOBJIGT-BHMAJAPKSA-N |
| Popularity | 45 references in papers |
| Molecular Formula | C30H48O |
| Molecular Weight | 424.70 g/mol |
| Exact Mass | 424.370516150 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 9.80 |
| There are no found synonyms. |
![2D Structure of (1S,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/e43bfec0-866b-11ee-aec3-85597d5fd097.jpg "2D Structure of (1S,3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,11b,12,13,13a,13b-dodecahydro-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 | 96.39% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.80% | 94.75% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.21% | 96.38% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.16% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.05% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.32% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.94% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.71% | 98.95% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 88.10% | 99.18% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.96% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.41% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.23% | 91.11% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.70% | 95.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.39% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.99% | 97.09% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.49% | 94.23% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.11% | 91.24% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.24% | 93.04% |
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 | 22217046 |
| LOTUS | LTS0171564 |
| wikiData | Q104946627 |