(9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-5,6,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
| Internal ID | 1f72c2ce-7f1a-4cf0-a953-c8cbfb64b304 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-5,6,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC(C)CCCC(C)C1CCC2(C1(CCC3C2=CCC4C3(C=CC(=O)C4(C)C)C)C)C |
| SMILES (Isomeric) | C[C@@H](CCCC(C)C)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CCC4[C@@]3(C=CC(=O)C4(C)C)C)C)C |
| InChI | InChI=1S/C30H48O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h12,16-17,20-23,25H,9-11,13-15,18-19H2,1-8H3/t21-,22-,23-,25?,28+,29-,30+/m0/s1 |
| InChI Key | ZYAWSDGOPQRREN-VNYVIHJJSA-N |
| Popularity | 1 reference 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 | 9.50 |
| There are no found synonyms. |
![2D Structure of (9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-5,6,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/07/e41daf50-2683-11ee-8ea7-5739c15f1eb2.jpg "2D Structure of (9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S)-6-methylheptan-2-yl]-5,6,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.21% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.52% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.68% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.65% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.80% | 82.69% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 92.39% | 85.31% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.65% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.99% | 97.09% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 89.22% | 93.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.66% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.14% | 90.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.89% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.43% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.16% | 93.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.93% | 93.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.85% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.95% | 95.89% |
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.
| Cornus walteri |
| PubChem | 53325645 |
| NPASS | NPC470044 |
| ChEMBL | CHEMBL1668098 |