[(1R,3'R,4S,5'S,6S,6'S,8R,12R,13S,14E,16E,20R,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]-12-yl] 2-methylpropanoate
| Internal ID | 2385a305-2c09-4950-86ae-3417a5df0aa2 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues > Milbemycins |
| IUPAC Name | [(1R,3'R,4S,5'S,6S,6'S,8R,12R,13S,14E,16E,20R,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]-12-yl] 2-methylpropanoate |
| SMILES (Canonical) | CC=C(C)C1C(CC(C2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC(=O)C(C)C)C)O)C |
| SMILES (Isomeric) | C/C=C(\C)/[C@@H]1[C@H](C[C@H]([C@@]2(O1)C[C@@H]3C[C@H](O2)CC=C([C@@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)OC(=O)C(C)C)C)O)C |
| InChI | InChI=1S/C38H54O10/c1-9-21(4)33-25(8)16-30(39)37(48-33)18-28-17-27(47-37)14-13-23(6)32(46-35(41)20(2)3)22(5)11-10-12-26-19-44-34-31(40)24(7)15-29(36(42)45-28)38(26,34)43/h9-13,15,20,22,25,27-34,39-40,43H,14,16-19H2,1-8H3/b11-10+,21-9+,23-13?,26-12+/t22-,25-,27+,28-,29-,30+,31+,32+,33+,34+,37-,38+/m0/s1 |
| InChI Key | AAYIADJXSCBLCS-GXLZLOGOSA-N |
| Popularity | 0 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 | 3.70 |
| There are no found synonyms. |
![2D Structure of [(1R,3'R,4S,5'S,6S,6'S,8R,12R,13S,14E,16E,20R,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]-12-yl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/30247530-83f7-11ee-9a3f-d95d581dcb9d.jpg "2D Structure of [(1R,3'R,4S,5'S,6S,6'S,8R,12R,13S,14E,16E,20R,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]-12-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 | 98.57% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.67% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.66% | 96.47% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.09% | 96.77% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 91.77% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.12% | 91.11% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 90.00% | 95.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.97% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.40% | 89.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.17% | 97.21% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.98% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.03% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.84% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.79% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.86% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.84% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.99% | 93.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.82% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.48% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.35% | 94.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.04% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.64% | 96.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.30% | 89.67% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.02% | 94.80% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.84% | 96.43% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 80.08% | 97.53% |
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 | 139587369 |
| LOTUS | LTS0166912 |
| wikiData | Q77564508 |