Milbemycin alpha23
| Internal ID | e3c0b541-0f2e-4c95-b66a-15bd20461553 |
| 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)-6'-ethyl-21,24-dihydroxy-5',11,13-trimethyl-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 propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H50O9/c1-6-29-23(5)13-14-34(44-29)18-27-17-26(43-34)12-11-22(4)15-21(3)9-8-10-25-20-41-32-31(37)24(19-40-30(36)7-2)16-28(33(38)42-27)35(25,32)39/h8-11,16,21,23,26-29,31-32,37,39H,6-7,12-15,17-20H2,1-5H3/b9-8+,22-11+,25-10+/t21-,23-,26+,27-,28-,29+,31+,32+,34+,35+/m0/s1 |
| InChI Key | MJHBOVPLDSQBDB-LRYUQBTJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H50O9 |
| Molecular Weight | 614.80 g/mol |
| Exact Mass | 614.34548317 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 4.86 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| [(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',11,13-trimethyl-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 propanoate |
| ((1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',11,13-trimethyl-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 propanoate |
| RefChem:158866 |
| CHEBI:221482 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9447 | 94.47% |
| Caco-2 | - | 0.8361 | 83.61% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.8543 | 85.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8398 | 83.98% |
| OATP1B3 inhibitior | + | 0.9111 | 91.11% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9562 | 95.62% |
| P-glycoprotein inhibitior | + | 0.7942 | 79.42% |
| P-glycoprotein substrate | + | 0.7972 | 79.72% |
| CYP3A4 substrate | + | 0.7419 | 74.19% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8917 | 89.17% |
| CYP3A4 inhibition | - | 0.8141 | 81.41% |
| CYP2C9 inhibition | - | 0.8966 | 89.66% |
| CYP2C19 inhibition | - | 0.9062 | 90.62% |
| CYP2D6 inhibition | - | 0.9383 | 93.83% |
| CYP1A2 inhibition | - | 0.9104 | 91.04% |
| CYP2C8 inhibition | + | 0.8107 | 81.07% |
| CYP inhibitory promiscuity | - | 0.7961 | 79.61% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4745 | 47.45% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9340 | 93.40% |
| Skin irritation | + | 0.5612 | 56.12% |
| Skin corrosion | - | 0.9363 | 93.63% |
| Ames mutagenesis | - | 0.6670 | 66.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6630 | 66.30% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.7500 | 75.00% |
| skin sensitisation | - | 0.9293 | 92.93% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7614 | 76.14% |
| Acute Oral Toxicity (c) | III | 0.5704 | 57.04% |
| Estrogen receptor binding | + | 0.8027 | 80.27% |
| Androgen receptor binding | + | 0.7678 | 76.78% |
| Thyroid receptor binding | - | 0.5539 | 55.39% |
| Glucocorticoid receptor binding | + | 0.8091 | 80.91% |
| Aromatase binding | + | 0.6807 | 68.07% |
| PPAR gamma | + | 0.6576 | 65.76% |
| Honey bee toxicity | + | 0.8784 | 87.84% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9885 | 98.85% |
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 | 98.69% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.52% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 97.62% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.89% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.62% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 93.04% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.80% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.73% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.88% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.83% | 94.80% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.19% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 86.37% | 97.05% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.24% | 94.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.46% | 92.50% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.93% | 97.33% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.73% | 96.43% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.08% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.55% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.75% | 95.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10793874 |
| LOTUS | LTS0217004 |
| wikiData | Q77505665 |