CID 139584492
| Internal ID | e13dcef2-c461-4b91-88f9-7aecd01fbeca |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues > Milbemycins |
| IUPAC Name | [(1R,3'R,4S,4'S,5'R,6S,6'S,8R,10Z,12R,13S,14Z,16Z,20R,21R,24S)-6'-[(E)-but-2-en-2-yl]-3',12,21,24-tetrahydroxy-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/C38H54O11/c1-9-20(4)31-24(8)32(47-35(42)19(2)3)33(41)37(49-31)17-27-16-26(48-37)14-13-22(6)29(39)21(5)11-10-12-25-18-45-34-30(40)23(7)15-28(36(43)46-27)38(25,34)44/h9-13,15,19,21,24,26-34,39-41,44H,14,16-18H2,1-8H3/b11-10-,20-9+,22-13-,25-12-/t21-,24+,26+,27-,28-,29+,30+,31+,32-,33+,34+,37-,38+/m0/s1 |
| InChI Key | ZENJVOZKRUHANF-YHKAVIFPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C38H54O11 |
| Molecular Weight | 686.80 g/mol |
| Exact Mass | 686.36661253 g/mol |
| Topological Polar Surface Area (TPSA) | 161.00 Ų |
| XlogP | 2.70 |
| CHEBI:202261 |
| [(1R,3'R,4S,4'S,5'R,6S,6'S,8R,10Z,12R,13S,14Z,16Z,20R,21R,24S)-6'-[(E)-but-2-en-2-yl]-3',12,21,24-tetrahydroxy-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 | 97.00% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.68% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.68% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.23% | 96.77% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.55% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.98% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.89% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.74% | 97.21% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.68% | 96.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.95% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.61% | 97.09% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.75% | 98.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.34% | 100.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.01% | 94.08% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.36% | 91.07% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 85.18% | 97.53% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.68% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.66% | 95.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.57% | 99.23% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.22% | 95.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.08% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.84% | 94.73% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 81.50% | 92.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.18% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.80% | 86.33% |
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.
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| There are no matching plants. |
| PubChem | 139584492 |
| LOTUS | LTS0083919 |
| wikiData | Q77370250 |