27-Oxomilbemycin alpha31
| Internal ID | ca50866d-66dd-49ad-b1b8-693e68698e04 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (4S,5'S,6R,6'R,8R,10E,13R,14E)-6'-ethyl-21-hydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(24),10,14,16,20,22-hexaene-6,2'-oxane]-2,18-dione |
| SMILES (Canonical) | CCC1C(CCC2(O1)CC3CC(O2)CC=C(CC(C=CC=C4C5=C(C=C(C(=C5OC4=O)O)C)C(=O)O3)C)C)C |
| SMILES (Isomeric) | CC[C@@H]1[C@H](CC[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/C[C@H](/C=C/C=C4C5=C(C=C(C(=C5OC4=O)O)C)C(=O)O3)C)\C)C |
| InChI | InChI=1S/C32H40O7/c1-6-26-20(4)12-13-32(39-26)17-23-16-22(38-32)11-10-19(3)14-18(2)8-7-9-24-27-25(31(35)36-23)15-21(5)28(33)29(27)37-30(24)34/h7-10,15,18,20,22-23,26,33H,6,11-14,16-17H2,1-5H3/b8-7+,19-10+,24-9?/t18-,20-,22+,23-,26+,32+/m0/s1 |
| InChI Key | GJGIJDGGPGXLMB-OBQXLTHHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H40O7 |
| Molecular Weight | 536.70 g/mol |
| Exact Mass | 536.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 91.30 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 6.56 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9862 | 98.62% |
| Caco-2 | - | 0.7845 | 78.45% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7891 | 78.91% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7774 | 77.74% |
| OATP1B3 inhibitior | + | 0.8613 | 86.13% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9425 | 94.25% |
| P-glycoprotein inhibitior | + | 0.8145 | 81.45% |
| P-glycoprotein substrate | + | 0.6696 | 66.96% |
| CYP3A4 substrate | + | 0.7028 | 70.28% |
| CYP2C9 substrate | - | 0.6131 | 61.31% |
| CYP2D6 substrate | - | 0.8587 | 85.87% |
| CYP3A4 inhibition | + | 0.5479 | 54.79% |
| CYP2C9 inhibition | - | 0.7979 | 79.79% |
| CYP2C19 inhibition | - | 0.6905 | 69.05% |
| CYP2D6 inhibition | - | 0.9160 | 91.60% |
| CYP1A2 inhibition | - | 0.5333 | 53.33% |
| CYP2C8 inhibition | + | 0.8021 | 80.21% |
| CYP inhibitory promiscuity | - | 0.7803 | 78.03% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4684 | 46.84% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9305 | 93.05% |
| Skin irritation | - | 0.5773 | 57.73% |
| Skin corrosion | - | 0.9149 | 91.49% |
| Ames mutagenesis | - | 0.6154 | 61.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5059 | 50.59% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6927 | 69.27% |
| skin sensitisation | - | 0.8187 | 81.87% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7716 | 77.16% |
| Acute Oral Toxicity (c) | III | 0.3446 | 34.46% |
| Estrogen receptor binding | + | 0.8665 | 86.65% |
| Androgen receptor binding | + | 0.7053 | 70.53% |
| Thyroid receptor binding | - | 0.5282 | 52.82% |
| Glucocorticoid receptor binding | + | 0.9194 | 91.94% |
| Aromatase binding | + | 0.7935 | 79.35% |
| PPAR gamma | + | 0.7604 | 76.04% |
| Honey bee toxicity | - | 0.5306 | 53.06% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.95% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.49% | 95.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.95% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.16% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.92% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.53% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.23% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.07% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.78% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.39% | 97.25% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.88% | 94.80% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.48% | 99.23% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.46% | 96.21% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 86.03% | 90.93% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 85.53% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.52% | 94.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.65% | 97.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.31% | 96.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.21% | 95.89% |
| CHEMBL3568 | P29475 | Nitric-oxide synthase, brain | 82.18% | 95.46% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.79% | 97.05% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.48% | 93.03% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.96% | 82.38% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.59% | 96.37% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.48% | 100.00% |
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 | 139591610 |
| LOTUS | LTS0103965 |
| wikiData | Q105009377 |