Milbemycin alpha24
| Internal ID | 7c8f4970-a073-43d7-ba18-9a5d81142927 |
| 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)-24-hydroxy-22-(hydroxymethyl)-21-methoxy-5',6',11,13-tetramethylspiro[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/C32H46O8/c1-19-7-6-8-24-18-37-29-28(36-5)23(17-33)14-27(32(24,29)35)30(34)38-26-15-25(10-9-20(2)13-19)40-31(16-26)12-11-21(3)22(4)39-31/h6-9,14,19,21-22,25-29,33,35H,10-13,15-18H2,1-5H3/b7-6+,20-9+,24-8+/t19-,21-,22+,25+,26-,27-,28+,29+,31-,32+/m0/s1 |
| InChI Key | JOZFTBFLFFGCEJ-PGWDUKJFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H46O8 |
| Molecular Weight | 558.70 g/mol |
| Exact Mass | 558.31926842 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 4.16 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| CHEMBL1651949 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9391 | 93.91% |
| Caco-2 | - | 0.7806 | 78.06% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8367 | 83.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8451 | 84.51% |
| OATP1B3 inhibitior | + | 0.9031 | 90.31% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.8615 | 86.15% |
| P-glycoprotein inhibitior | + | 0.7893 | 78.93% |
| P-glycoprotein substrate | + | 0.8220 | 82.20% |
| CYP3A4 substrate | + | 0.7364 | 73.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8839 | 88.39% |
| CYP3A4 inhibition | - | 0.8857 | 88.57% |
| CYP2C9 inhibition | - | 0.9269 | 92.69% |
| CYP2C19 inhibition | - | 0.9201 | 92.01% |
| CYP2D6 inhibition | - | 0.9477 | 94.77% |
| CYP1A2 inhibition | - | 0.8859 | 88.59% |
| CYP2C8 inhibition | + | 0.7222 | 72.22% |
| CYP inhibitory promiscuity | - | 0.8756 | 87.56% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4465 | 44.65% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9475 | 94.75% |
| Skin irritation | - | 0.5404 | 54.04% |
| Skin corrosion | - | 0.9466 | 94.66% |
| Ames mutagenesis | - | 0.6770 | 67.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7125 | 71.25% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.6843 | 68.43% |
| skin sensitisation | - | 0.9248 | 92.48% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.5678 | 56.78% |
| Acute Oral Toxicity (c) | I | 0.4725 | 47.25% |
| Estrogen receptor binding | + | 0.7438 | 74.38% |
| Androgen receptor binding | + | 0.7836 | 78.36% |
| Thyroid receptor binding | - | 0.5205 | 52.05% |
| Glucocorticoid receptor binding | + | 0.7910 | 79.10% |
| Aromatase binding | + | 0.6617 | 66.17% |
| PPAR gamma | + | 0.6505 | 65.05% |
| Honey bee toxicity | + | 0.7996 | 79.96% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9323 | 93.23% |
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 | 97.04% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.15% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.14% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.13% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.65% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.49% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.14% | 94.45% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.18% | 96.43% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.44% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.19% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.37% | 94.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 86.60% | 86.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.95% | 97.05% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.48% | 96.61% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.36% | 96.95% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.31% | 97.33% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 82.51% | 98.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.64% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.39% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10792938 |
| LOTUS | LTS0087053 |
| wikiData | Q77383010 |