(4S)-4-[(5R,10S,12S,13R,14R,17R)-12-acetyloxy-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
| Internal ID | faeec0b5-7ada-4b9e-bf10-031c4de9f845 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (4S)-4-[(5R,10S,12S,13R,14R,17R)-12-acetyloxy-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid |
| SMILES (Canonical) | CC(CCC(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)OC(=O)C)C)C |
| SMILES (Isomeric) | C[C@@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)OC(=O)C)C)C |
| InChI | InChI=1S/C29H38O8/c1-14(8-9-21(34)35)16-12-20(33)29(7)22-17(31)13-18-26(3,4)19(32)10-11-27(18,5)23(22)24(36)25(28(16,29)6)37-15(2)30/h14,16,18,25H,8-13H2,1-7H3,(H,34,35)/t14-,16+,18-,25+,27-,28-,29-/m0/s1 |
| InChI Key | LTJSBYAKDOGXLX-BSXWHFBYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H38O8 |
| Molecular Weight | 514.60 g/mol |
| Exact Mass | 514.25666817 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of (4S)-4-[(5R,10S,12S,13R,14R,17R)-12-acetyloxy-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a069afd0-8784-11ee-9f31-7f381a8915f8.jpg "2D Structure of (4S)-4-[(5R,10S,12S,13R,14R,17R)-12-acetyloxy-4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic 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 | 97.97% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.97% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.94% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.08% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.43% | 91.19% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.36% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.86% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.64% | 97.79% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.30% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.38% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.37% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.20% | 95.56% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.65% | 98.10% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.53% | 99.17% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.43% | 93.04% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.92% | 90.17% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.48% | 96.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.43% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.42% | 93.56% |
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 | 162936822 |
| LOTUS | LTS0075103 |
| wikiData | Q105156977 |