(2S)-3-[4-[(5R,10S,13R,14R,15S,17S)-15-hydroxy-4,4,10,13,14-pentamethyl-3,7,11-trioxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]furan-2-yl]-2-methylpropanoic acid
| Internal ID | bfcbb2a1-b43c-4899-baaa-e002855ab484 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > 17-furanylsteroids and derivatives |
| IUPAC Name | (2S)-3-[4-[(5R,10S,13R,14R,15S,17S)-15-hydroxy-4,4,10,13,14-pentamethyl-3,7,11-trioxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]furan-2-yl]-2-methylpropanoic acid |
| SMILES (Canonical) | CC(CC1=CC(=CO1)C2CC(C3(C2(CC(=O)C4=C3C(=O)CC5C4(CCC(=O)C5(C)C)C)C)C)O)C(=O)O |
| SMILES (Isomeric) | C[C@@H](CC1=CC(=CO1)[C@H]2C[C@@H]([C@@]3([C@@]2(CC(=O)C4=C3C(=O)C[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)O)C(=O)O |
| InChI | InChI=1S/C30H38O7/c1-15(26(35)36)9-17-10-16(14-37-17)18-11-23(34)30(6)25-19(31)12-21-27(2,3)22(33)7-8-28(21,4)24(25)20(32)13-29(18,30)5/h10,14-15,18,21,23,34H,7-9,11-13H2,1-6H3,(H,35,36)/t15-,18+,21-,23-,28-,29+,30-/m0/s1 |
| InChI Key | OUVYMXFMCMMQQV-LMCBDTJISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H38O7 |
| Molecular Weight | 510.60 g/mol |
| Exact Mass | 510.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 122.00 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of (2S)-3-[4-[(5R,10S,13R,14R,15S,17S)-15-hydroxy-4,4,10,13,14-pentamethyl-3,7,11-trioxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]furan-2-yl]-2-methylpropanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/9aa359b0-8589-11ee-b238-696f9bc1f982.jpg "2D Structure of (2S)-3-[4-[(5R,10S,13R,14R,15S,17S)-15-hydroxy-4,4,10,13,14-pentamethyl-3,7,11-trioxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]furan-2-yl]-2-methylpropanoic 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 | 97.94% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.60% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.45% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.09% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.97% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.29% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.14% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.35% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.67% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.67% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.54% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.05% | 89.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.94% | 85.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.38% | 91.19% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.69% | 98.33% |
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 | 162950194 |
| LOTUS | LTS0082001 |
| wikiData | Q105200472 |