(Z,6R)-6-[(5R,10S,12R,13R,14S,17R)-12-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
| Internal ID | c1bc7676-d9bc-48ea-8688-febf3ce65f8c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (Z,6R)-6-[(5R,10S,12R,13R,14S,17R)-12-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid |
| SMILES (Canonical) | CC(CCC=C(C)C(=O)O)C1CCC2(C1(C(C=C3C2=CCC4C3(CCC(=O)C4(C)C)C)O)C)C |
| SMILES (Isomeric) | C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2([C@@]1([C@@H](C=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C |
| InChI | InChI=1S/C30H44O4/c1-18(9-8-10-19(2)26(33)34)20-13-16-29(6)21-11-12-23-27(3,4)24(31)14-15-28(23,5)22(21)17-25(32)30(20,29)7/h10-11,17-18,20,23,25,32H,8-9,12-16H2,1-7H3,(H,33,34)/b19-10-/t18-,20-,23+,25-,28-,29+,30+/m1/s1 |
| InChI Key | MUYQNDWZUCOTJV-RMYJVROOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H44O4 |
| Molecular Weight | 468.70 g/mol |
| Exact Mass | 468.32395988 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 5.90 |
| There are no found synonyms. |
![2D Structure of (Z,6R)-6-[(5R,10S,12R,13R,14S,17R)-12-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/8af324a0-8561-11ee-bfec-ff1dcd451fe9.jpg "2D Structure of (Z,6R)-6-[(5R,10S,12R,13R,14S,17R)-12-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid")
| 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 | 98.23% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.59% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.35% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.36% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.38% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.17% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.91% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.15% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.19% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.44% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.06% | 93.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.68% | 93.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 83.95% | 98.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.32% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.86% | 91.19% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.75% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.21% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.24% | 86.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.08% | 90.08% |
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 | 21574985 |
| LOTUS | LTS0069085 |
| wikiData | Q105172827 |