Milbemycin Beta9
| Internal ID | b41aa6ac-d89e-4dd0-a153-95623f0d03d3 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues > Milbemycins |
| IUPAC Name | (1S,4R,5'S,6'R,7R,8R,9S,10E,12E,14R,16E,19R,21R)-8,9-dihydroxy-10-(hydroxymethyl)-7-methoxy-5',6,6',14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H48O8/c1-19-8-7-9-24(18-33)32(36)27(15-22(4)28(37-6)29(32)34)30(35)38-26-16-25(11-10-20(2)14-19)40-31(17-26)13-12-21(3)23(5)39-31/h7-10,15,19,21,23,25-29,33-34,36H,11-14,16-18H2,1-6H3/b8-7+,20-10+,24-9+/t19-,21-,23+,25+,26-,27-,28+,29+,31-,32+/m0/s1 |
| InChI Key | HUGLSMLBRBBTGU-RFEBHRRASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H48O8 |
| Molecular Weight | 560.70 g/mol |
| Exact Mass | 560.33491849 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 4.14 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| CHEMBL1651950 |
| (1S,4R,5'S,6'R,7R,8R,9S,10E,12E,14R,16E,19R,21R)-8,9-dihydroxy-10-(hydroxymethyl)-7-methoxy-5',6,6',14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4740 | 47.40% |
| Caco-2 | - | 0.7972 | 79.72% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8232 | 82.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8444 | 84.44% |
| OATP1B3 inhibitior | - | 0.2214 | 22.14% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.8361 | 83.61% |
| P-glycoprotein inhibitior | + | 0.7513 | 75.13% |
| P-glycoprotein substrate | + | 0.7761 | 77.61% |
| CYP3A4 substrate | + | 0.7233 | 72.33% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8833 | 88.33% |
| CYP3A4 inhibition | - | 0.9648 | 96.48% |
| CYP2C9 inhibition | - | 0.9009 | 90.09% |
| CYP2C19 inhibition | - | 0.8926 | 89.26% |
| CYP2D6 inhibition | - | 0.9476 | 94.76% |
| CYP1A2 inhibition | - | 0.8832 | 88.32% |
| CYP2C8 inhibition | + | 0.6751 | 67.51% |
| CYP inhibitory promiscuity | - | 0.9553 | 95.53% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6987 | 69.87% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9509 | 95.09% |
| Skin irritation | - | 0.6410 | 64.10% |
| Skin corrosion | - | 0.9589 | 95.89% |
| Ames mutagenesis | - | 0.7070 | 70.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4371 | 43.71% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.9023 | 90.23% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6145 | 61.45% |
| Acute Oral Toxicity (c) | III | 0.5011 | 50.11% |
| Estrogen receptor binding | + | 0.7113 | 71.13% |
| Androgen receptor binding | + | 0.7584 | 75.84% |
| Thyroid receptor binding | - | 0.5252 | 52.52% |
| Glucocorticoid receptor binding | + | 0.7840 | 78.40% |
| Aromatase binding | + | 0.6909 | 69.09% |
| PPAR gamma | + | 0.6416 | 64.16% |
| Honey bee toxicity | + | 0.7021 | 70.21% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9003 | 90.03% |
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 | 97.48% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.29% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.16% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.32% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.66% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.91% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.40% | 97.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 90.11% | 86.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.11% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.00% | 96.43% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.47% | 96.95% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 88.47% | 97.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.59% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.59% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.43% | 97.14% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.29% | 97.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.44% | 91.07% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.10% | 94.80% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.54% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.10% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10650518 |
| LOTUS | LTS0058269 |
| wikiData | Q75055191 |