Milbemycin Alpha20
| Internal ID | 29362a55-7855-4b73-8804-96c39fe58300 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues > Milbemycins |
| IUPAC Name | [(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-21,24-dihydroxy-5',6',11,13-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl (E)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OCC1=CC2C(=O)OC3CC(CC=C(CC(C=CC=C4C2(C(C1O)OC4)O)C)C)OC5(C3)CCC(C(O5)C)C |
| SMILES (Isomeric) | C/C=C(\C)/C(=O)OCC1=C[C@H]2C(=O)O[C@H]3C[C@@H](C/C=C(/C[C@H](/C=C/C=C\4/[C@@]2([C@@H]([C@@H]1O)OC4)O)C)\C)O[C@]5(C3)CC[C@@H]([C@H](O5)C)C |
| InChI | InChI=1S/C36H50O9/c1-7-23(4)33(38)42-19-26-16-30-34(39)43-29-17-28(45-35(18-29)14-13-24(5)25(6)44-35)12-11-22(3)15-21(2)9-8-10-27-20-41-32(31(26)37)36(27,30)40/h7-11,16,21,24-25,28-32,37,40H,12-15,17-20H2,1-6H3/b9-8+,22-11+,23-7+,27-10+/t21-,24-,25+,28+,29-,30-,31+,32+,35-,36+/m0/s1 |
| InChI Key | PAUJDBQAEOHNRD-XQFDFWSNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C36H50O9 |
| Molecular Weight | 626.80 g/mol |
| Exact Mass | 626.34548317 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 5.02 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| CHEMBL1651946 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9019 | 90.19% |
| Caco-2 | - | 0.8261 | 82.61% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.8749 | 87.49% |
| OATP2B1 inhibitior | - | 0.8616 | 86.16% |
| OATP1B1 inhibitior | + | 0.8257 | 82.57% |
| OATP1B3 inhibitior | + | 0.8916 | 89.16% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6771 | 67.71% |
| BSEP inhibitior | + | 0.9571 | 95.71% |
| P-glycoprotein inhibitior | + | 0.8407 | 84.07% |
| P-glycoprotein substrate | + | 0.8199 | 81.99% |
| CYP3A4 substrate | + | 0.7436 | 74.36% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8995 | 89.95% |
| CYP3A4 inhibition | - | 0.9109 | 91.09% |
| CYP2C9 inhibition | - | 0.9142 | 91.42% |
| CYP2C19 inhibition | - | 0.9380 | 93.80% |
| CYP2D6 inhibition | - | 0.9488 | 94.88% |
| CYP1A2 inhibition | - | 0.9076 | 90.76% |
| CYP2C8 inhibition | + | 0.7793 | 77.93% |
| CYP inhibitory promiscuity | - | 0.8712 | 87.12% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4868 | 48.68% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9372 | 93.72% |
| Skin irritation | + | 0.5300 | 53.00% |
| Skin corrosion | - | 0.9373 | 93.73% |
| Ames mutagenesis | - | 0.6670 | 66.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6881 | 68.81% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.7375 | 73.75% |
| skin sensitisation | - | 0.9303 | 93.03% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5071 | 50.71% |
| Estrogen receptor binding | + | 0.8127 | 81.27% |
| Androgen receptor binding | + | 0.7656 | 76.56% |
| Thyroid receptor binding | - | 0.5098 | 50.98% |
| Glucocorticoid receptor binding | + | 0.8477 | 84.77% |
| Aromatase binding | + | 0.6737 | 67.37% |
| PPAR gamma | + | 0.7428 | 74.28% |
| Honey bee toxicity | + | 0.7802 | 78.02% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9829 | 98.29% |
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 | 97.57% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.44% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.00% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.88% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.67% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.34% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.03% | 95.56% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 91.77% | 97.05% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.58% | 96.95% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 89.59% | 85.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.73% | 94.80% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.83% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.06% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.11% | 99.23% |
| CHEMBL3837 | P07711 | Cathepsin L | 85.70% | 96.61% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.33% | 97.21% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.09% | 91.19% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 82.94% | 86.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.93% | 91.07% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.71% | 96.77% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.77% | 94.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.49% | 96.43% |
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 | 10627754 |
| LOTUS | LTS0271954 |
| wikiData | Q77493568 |