Meliasenin Q
Internal ID | 8d2f936d-874d-4661-a2b7-2d38b8755ef4 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | [(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5R)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate |
SMILES (Canonical) | CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(CCC4(C3=CCC2C1(C)C)C)C5CC(OC5OC)C(C(C)(C)O)O)C)C |
SMILES (Isomeric) | CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@@H](CC[C@@]4(C3=CC[C@H]2C1(C)C)C)[C@@H]5C[C@@H](O[C@@H]5OC)[C@@H](C(C)(C)O)O)C)C |
InChI | InChI=1S/C47H82O6/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(48)53-39-28-29-45(6)35-27-31-46(7)34(33-32-37(52-42(33)51-9)41(49)44(4,5)50)26-30-47(46,8)36(35)24-25-38(45)43(39,2)3/h24,33-35,37-39,41-42,49-50H,10-23,25-32H2,1-9H3/t33-,34-,35-,37+,38-,39-,41-,42-,45+,46-,47+/m0/s1 |
InChI Key | MPBJLXGRNXJCFS-YNQRKBCVSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C47H82O6 |
Molecular Weight | 743.10 g/mol |
Exact Mass | 742.61114033 g/mol |
Topological Polar Surface Area (TPSA) | 85.20 Ų |
XlogP | 13.50 |
CHEBI:70525 |
CHEMBL1641925 |
Q27138856 |
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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.66% | 96.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.63% | 97.25% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.77% | 91.11% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.27% | 99.17% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 93.51% | 92.50% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.36% | 97.09% |
CHEMBL2581 | P07339 | Cathepsin D | 93.06% | 98.95% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 92.84% | 97.79% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.61% | 100.00% |
CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 92.53% | 85.94% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 92.52% | 89.05% |
CHEMBL299 | P17252 | Protein kinase C alpha | 92.41% | 98.03% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.06% | 94.45% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.24% | 100.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.41% | 95.56% |
CHEMBL1871 | P10275 | Androgen Receptor | 88.61% | 96.43% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.26% | 82.69% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.06% | 92.62% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.84% | 100.00% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.77% | 97.14% |
CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.58% | 97.29% |
CHEMBL4581 | P52732 | Kinesin-like protein 1 | 87.47% | 93.18% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.15% | 95.89% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.98% | 86.33% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.54% | 93.56% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.19% | 99.23% |
CHEMBL5028 | O14672 | ADAM10 | 83.66% | 97.50% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.25% | 94.33% |
CHEMBL3401 | O75469 | Pregnane X receptor | 82.89% | 94.73% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.84% | 96.77% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.53% | 95.89% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.33% | 89.00% |
CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.52% | 94.78% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.45% | 95.50% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.00% | 96.21% |
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 |
PubChem | 50900244 |
LOTUS | LTS0102973 |
wikiData | Q27138856 |