Milbemycin Alpha25
| Internal ID | 908be7b7-9d26-4a6c-83d7-82d714ba104c |
| 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-24-hydroxy-22-(hydroxymethyl)-21-methoxy-5',11,13-trimethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H48O8/c1-6-28-22(4)12-13-32(41-28)17-26-16-25(40-32)11-10-21(3)14-20(2)8-7-9-24-19-38-30-29(37-5)23(18-34)15-27(31(35)39-26)33(24,30)36/h7-10,15,20,22,25-30,34,36H,6,11-14,16-19H2,1-5H3/b8-7+,21-10+,24-9+/t20-,22-,25+,26-,27-,28+,29+,30+,32+,33+/m0/s1 |
| InChI Key | MBHWVZHKECHVOD-WZBVPYLGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H48O8 |
| Molecular Weight | 572.70 g/mol |
| Exact Mass | 572.33491849 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 4.55 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9647 | 96.47% |
| Caco-2 | - | 0.8027 | 80.27% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8001 | 80.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8476 | 84.76% |
| OATP1B3 inhibitior | + | 0.9211 | 92.11% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.8596 | 85.96% |
| P-glycoprotein inhibitior | + | 0.7674 | 76.74% |
| P-glycoprotein substrate | + | 0.8005 | 80.05% |
| CYP3A4 substrate | + | 0.7342 | 73.42% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8839 | 88.39% |
| CYP3A4 inhibition | - | 0.7625 | 76.25% |
| CYP2C9 inhibition | - | 0.9108 | 91.08% |
| CYP2C19 inhibition | - | 0.8862 | 88.62% |
| CYP2D6 inhibition | - | 0.9366 | 93.66% |
| CYP1A2 inhibition | - | 0.8858 | 88.58% |
| CYP2C8 inhibition | + | 0.7443 | 74.43% |
| CYP inhibitory promiscuity | - | 0.7971 | 79.71% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Danger | 0.4351 | 43.51% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9436 | 94.36% |
| Skin irritation | + | 0.4915 | 49.15% |
| Skin corrosion | - | 0.9450 | 94.50% |
| Ames mutagenesis | - | 0.6670 | 66.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7406 | 74.06% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.7343 | 73.43% |
| skin sensitisation | - | 0.9237 | 92.37% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6060 | 60.60% |
| Acute Oral Toxicity (c) | III | 0.4685 | 46.85% |
| Estrogen receptor binding | + | 0.7579 | 75.79% |
| Androgen receptor binding | + | 0.7819 | 78.19% |
| Thyroid receptor binding | - | 0.5133 | 51.33% |
| Glucocorticoid receptor binding | + | 0.7782 | 77.82% |
| Aromatase binding | + | 0.7046 | 70.46% |
| PPAR gamma | + | 0.6719 | 67.19% |
| Honey bee toxicity | + | 0.8854 | 88.54% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9539 | 95.39% |
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 | 98.56% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.81% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.74% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.75% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.90% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.16% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.87% | 94.45% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.85% | 96.43% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.26% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.59% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.61% | 94.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.33% | 95.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.45% | 97.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.73% | 96.95% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.16% | 97.05% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.02% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.34% | 92.62% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.97% | 97.33% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.36% | 86.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.47% | 94.80% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.44% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.15% | 96.77% |
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 | 10721820 |
| LOTUS | LTS0184703 |
| wikiData | Q77512061 |