Doramectin congener 1
| Internal ID | fb662ec7-0148-412f-91a5-05f438f6f9dc |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues > Milbemycins |
| IUPAC Name | (1S,5'R,6'R,10Z,12Z,14S,15S,16Z,19R,21S)-6'-cyclohexyl-7,15-dihydroxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-4(9),5,7,10,12,16-hexaene-21,2'-oxane]-3,4'-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H48O7/c1-21-10-9-11-22(2)33(39)23(3)14-15-27-17-28(41-35(40)30-16-24(4)31(37)18-29(21)30)19-36(42-27)20-32(38)25(5)34(43-36)26-12-7-6-8-13-26/h9-11,14,16,18,22,25-28,33-34,37,39H,6-8,12-13,15,17,19-20H2,1-5H3/b11-9-,21-10-,23-14-/t22-,25-,27+,28-,33-,34-,36-/m0/s1 |
| InChI Key | YBUUGMJRWJPRHL-GVUUHWFFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C36H48O7 |
| Molecular Weight | 592.80 g/mol |
| Exact Mass | 592.34000387 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 6.98 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9150 | 91.50% |
| Caco-2 | - | 0.8139 | 81.39% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8954 | 89.54% |
| OATP2B1 inhibitior | - | 0.8599 | 85.99% |
| OATP1B1 inhibitior | + | 0.8370 | 83.70% |
| OATP1B3 inhibitior | + | 0.9059 | 90.59% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9874 | 98.74% |
| P-glycoprotein inhibitior | + | 0.8082 | 80.82% |
| P-glycoprotein substrate | + | 0.6307 | 63.07% |
| CYP3A4 substrate | + | 0.7062 | 70.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8625 | 86.25% |
| CYP3A4 inhibition | - | 0.7751 | 77.51% |
| CYP2C9 inhibition | - | 0.7386 | 73.86% |
| CYP2C19 inhibition | - | 0.7427 | 74.27% |
| CYP2D6 inhibition | - | 0.9335 | 93.35% |
| CYP1A2 inhibition | - | 0.6102 | 61.02% |
| CYP2C8 inhibition | + | 0.7241 | 72.41% |
| CYP inhibitory promiscuity | - | 0.8352 | 83.52% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6071 | 60.71% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9374 | 93.74% |
| Skin irritation | - | 0.6633 | 66.33% |
| Skin corrosion | - | 0.9397 | 93.97% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6779 | 67.79% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8187 | 81.87% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6765 | 67.65% |
| Acute Oral Toxicity (c) | I | 0.3360 | 33.60% |
| Estrogen receptor binding | + | 0.8920 | 89.20% |
| Androgen receptor binding | + | 0.7346 | 73.46% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.8713 | 87.13% |
| Aromatase binding | + | 0.7071 | 70.71% |
| PPAR gamma | + | 0.7307 | 73.07% |
| Honey bee toxicity | - | 0.6713 | 67.13% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9948 | 99.48% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.58% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.84% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.23% | 97.25% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 92.24% | 93.03% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.19% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.41% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.02% | 96.77% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.21% | 99.23% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.82% | 93.40% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.73% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.71% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.28% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.07% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.98% | 93.04% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.73% | 91.07% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 86.30% | 86.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.23% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.12% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.93% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.29% | 96.09% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 84.34% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.00% | 95.89% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.18% | 83.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.72% | 94.75% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 81.56% | 95.52% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.41% | 100.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.28% | 97.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.95% | 96.21% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.42% | 90.24% |
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 | 139587068 |
| LOTUS | LTS0176357 |
| wikiData | Q77520702 |