(4R,5S,8R,9S,10S,13R,14S,17R)-4,5,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,4,6,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
| Internal ID | 135e83a9-f57b-42a8-bce1-bd75e188766f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | (4R,5S,8R,9S,10S,13R,14S,17R)-4,5,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,4,6,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC1C(=O)CCC2C1(CCC3C2(CCC4(C3(CCC4C(C)CCC=C(C)C)C)C)C)C |
| SMILES (Isomeric) | C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@@H]3[C@]2(CC[C@]4([C@]3(CC[C@@H]4[C@H](C)CCC=C(C)C)C)C)C)C |
| InChI | InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)23-14-17-30(8)26-15-16-27(5)22(4)24(31)12-13-25(27)28(26,6)18-19-29(23,30)7/h10,21-23,25-26H,9,11-19H2,1-8H3/t21-,22+,23-,25-,26-,27-,28+,29-,30+/m1/s1 |
| InChI Key | LTWGWYLAUOBLFZ-RAGDNISBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O |
| Molecular Weight | 426.70 g/mol |
| Exact Mass | 426.386166214 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 9.90 |
| There are no found synonyms. |
![2D Structure of (4R,5S,8R,9S,10S,13R,14S,17R)-4,5,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,4,6,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/3d951d20-856f-11ee-b97a-63be03451483.jpg "2D Structure of (4R,5S,8R,9S,10S,13R,14S,17R)-4,5,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,4,6,7,8,10,11,12,15,16,17-dodecahydrocyclopenta[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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.81% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.42% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.38% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.28% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.92% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.15% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.04% | 82.69% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.89% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.53% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.49% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.09% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.41% | 90.08% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.66% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.48% | 93.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.05% | 93.04% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.01% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.95% | 100.00% |
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.
| Empetrum nigrum |
| PubChem | 162962010 |
| LOTUS | LTS0195263 |
| wikiData | Q105157223 |