Meliastatin 3
| Internal ID | 928a76da-38dc-4b7b-a7e7-69d17741dc78 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | methyl (E,2R)-6-hydroperoxy-2-[(5R,9R,10R,13S,14S,16S,17S)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-4-enoate |
| SMILES (Canonical) | CC1(C2CC=C3C(C2(CCC1=O)C)CCC4(C3(CC(C4C(CC=CC(C)(C)OO)C(=O)OC)O)C)C)C |
| SMILES (Isomeric) | C[C@]12CCC(=O)C([C@@H]1CC=C3[C@@H]2CC[C@@]4([C@@]3(C[C@@H]([C@H]4[C@@H](C/C=C/C(C)(C)OO)C(=O)OC)O)C)C)(C)C |
| InChI | InChI=1S/C31H48O6/c1-27(2,37-35)15-9-10-19(26(34)36-8)25-22(32)18-31(7)21-11-12-23-28(3,4)24(33)14-16-29(23,5)20(21)13-17-30(25,31)6/h9,11,15,19-20,22-23,25,32,35H,10,12-14,16-18H2,1-8H3/b15-9+/t19-,20+,22+,23+,25-,29-,30+,31-/m1/s1 |
| InChI Key | UXDZXRKJSZVQHR-GEMWEJHDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H48O6 |
| Molecular Weight | 516.70 g/mol |
| Exact Mass | 516.34508925 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 4.80 |
| CHEBI:70527 |
| CHEMBL516830 |
| Q27138858 |
| methyl (E,2R)-6-hydroperoxy-2-[(5R,9R,10R,13S,14S,16S,17S)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-4-enoate |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.85% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.21% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 96.45% | 89.76% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.25% | 94.45% |
| CHEMBL204 | P00734 | Thrombin | 93.36% | 96.01% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 92.32% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.15% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.48% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.29% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.39% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.62% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.08% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.68% | 92.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.41% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.14% | 86.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.36% | 94.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.01% | 94.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.92% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 81.07% | 97.50% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.97% | 89.34% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.25% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.00% | 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.
| Melia azedarach |
| Melia dubia |
| PubChem | 10885780 |
| LOTUS | LTS0238725 |
| wikiData | Q27138858 |