(1R,3aR,5aR,5bR,7aS,11aR,11bS,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
| Internal ID | a459939a-be1b-431e-9e3c-91f96e7e74f3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1R,3aR,5aR,5bR,7aS,11aR,11bS,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one |
| SMILES (Canonical) | CC(=C)C1CCC2(C1C3CCC4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)C |
| SMILES (Isomeric) | CC(=C)[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/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/h20-23,25H,1,9-18H2,2-8H3/t20-,21+,22+,23-,25-,27+,28-,29+,30+/m0/s1 |
| InChI Key | GRBHNQFQFHLCHO-UGCLFVMXSA-N |
| Popularity | 0 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 | 9.60 |
| There are no found synonyms. |
![2D Structure of (1R,3aR,5aR,5bR,7aS,11aR,11bS,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-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/cd728030-8504-11ee-a6c2-15dfbfc10f5a.jpg "2D Structure of (1R,3aR,5aR,5bR,7aS,11aR,11bS,13aR,13bS)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-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 |
|---|---|---|---|---|
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.11% | 92.94% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.20% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.95% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.42% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.39% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.14% | 96.38% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.65% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.84% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.68% | 93.04% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.40% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.91% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.39% | 97.09% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 83.34% | 96.09% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.95% | 95.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.57% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.54% | 93.03% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.51% | 97.50% |
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.
| Alnus japonica |
| Berkheya rhapontica |
| Kleinia petraea |
| PubChem | 162943807 |
| LOTUS | LTS0181587 |
| wikiData | Q105015703 |