CID 101987318
| Internal ID | 8046cc52-c1bb-4e61-9bc6-ae8857489d54 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues > Milbemycins |
| IUPAC Name | [(1R,3'R,4S,4'S,5'R,6S,6'S,8R,10E,13R,14E,16E,21R,24S)-6'-[(E)-but-2-en-2-yl]-3',21,24-trihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-4'-yl] 2-methylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H54O10/c1-9-23(6)31-25(8)32(46-35(41)20(2)3)33(40)37(48-31)18-28-17-27(47-37)14-13-22(5)15-21(4)11-10-12-26-19-44-34-30(39)24(7)16-29(36(42)45-28)38(26,34)43/h9-13,16,20-21,25,27-34,39-40,43H,14-15,17-19H2,1-8H3/b11-10+,22-13+,23-9+,26-12+/t21-,25+,27+,28-,29-,30+,31+,32-,33+,34?,37-,38+/m0/s1 |
| InChI Key | BRUOADCBAUEUIC-MLYFKYPGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C38H54O10 |
| Molecular Weight | 670.80 g/mol |
| Exact Mass | 670.37169792 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 3.90 |
| CHEBI:199409 |
| [(1R,3'R,4S,4'S,5'R,6S,6'S,8R,10E,13R,14E,16E,21R,24S)-6'-[(E)-but-2-en-2-yl]-3',21,24-trihydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-4'-yl] 2-methylpropanoate |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.88% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.12% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.24% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.45% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.93% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.42% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.94% | 89.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 88.81% | 98.75% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.25% | 96.47% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.61% | 96.77% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.49% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.10% | 97.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.53% | 97.21% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.49% | 94.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.40% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.31% | 100.00% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 85.02% | 92.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.93% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.92% | 85.14% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 84.69% | 97.53% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.02% | 97.05% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.50% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.03% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.23% | 98.95% |
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 | 101987318 |
| LOTUS | LTS0200249 |
| wikiData | Q75065604 |