13-Demethoxy-13-methylascomycin
| Internal ID | 8b257438-d501-4022-8ea9-c9ca4fcd020e |
| Taxonomy | Phenylpropanoids and polyketides > Macrolide lactams |
| IUPAC Name | (1R,9S,12S,13R,14S,17R,18Z,21S,23S,24S,25S,27R)-17-ethyl-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23-methoxy-13,19,21,25,27-pentamethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C43H69NO11/c1-10-31-18-24(2)17-25(3)19-37(53-9)39-26(4)20-28(6)43(51,55-39)40(48)41(49)44-16-12-11-13-32(44)42(50)54-38(29(7)34(46)23-35(31)47)27(5)21-30-14-15-33(45)36(22-30)52-8/h18,21,25-26,28-34,36-39,45-46,51H,10-17,19-20,22-23H2,1-9H3/b24-18-,27-21+/t25-,26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38+,39-,43+/m0/s1 |
| InChI Key | FMXJJPHNGGRBTC-ZFYDLYRZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C43H69NO11 |
| Molecular Weight | 776.00 g/mol |
| Exact Mass | 775.48706202 g/mol |
| Topological Polar Surface Area (TPSA) | 169.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 5.09 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6890 | 68.90% |
| Caco-2 | - | 0.8457 | 84.57% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.8571 | 85.71% |
| Subcellular localzation | Mitochondria | 0.5747 | 57.47% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8410 | 84.10% |
| OATP1B3 inhibitior | + | 0.9248 | 92.48% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9385 | 93.85% |
| P-glycoprotein inhibitior | + | 0.7830 | 78.30% |
| P-glycoprotein substrate | + | 0.8993 | 89.93% |
| CYP3A4 substrate | + | 0.7646 | 76.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8882 | 88.82% |
| CYP3A4 inhibition | - | 0.9058 | 90.58% |
| CYP2C9 inhibition | - | 0.9184 | 91.84% |
| CYP2C19 inhibition | - | 0.9050 | 90.50% |
| CYP2D6 inhibition | - | 0.9336 | 93.36% |
| CYP1A2 inhibition | - | 0.8921 | 89.21% |
| CYP2C8 inhibition | + | 0.6336 | 63.36% |
| CYP inhibitory promiscuity | - | 0.9694 | 96.94% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4849 | 48.49% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9161 | 91.61% |
| Skin irritation | - | 0.7522 | 75.22% |
| Skin corrosion | - | 0.9335 | 93.35% |
| Ames mutagenesis | - | 0.5170 | 51.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3891 | 38.91% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6973 | 69.73% |
| skin sensitisation | - | 0.8711 | 87.11% |
| Respiratory toxicity | + | 0.9667 | 96.67% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.5783 | 57.83% |
| Acute Oral Toxicity (c) | III | 0.6459 | 64.59% |
| Estrogen receptor binding | + | 0.8568 | 85.68% |
| Androgen receptor binding | + | 0.8487 | 84.87% |
| Thyroid receptor binding | + | 0.5197 | 51.97% |
| Glucocorticoid receptor binding | + | 0.7515 | 75.15% |
| Aromatase binding | + | 0.6465 | 64.65% |
| PPAR gamma | + | 0.7521 | 75.21% |
| Honey bee toxicity | - | 0.6403 | 64.03% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.7827 | 78.27% |
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 |
|---|---|---|---|---|
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 99.88% | 97.05% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.23% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.10% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.54% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.92% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.63% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.54% | 97.09% |
| CHEMBL2052031 | Q13451 | Peptidyl-prolyl cis-trans isomerase FKBP5 | 92.55% | 88.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.21% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.52% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.94% | 86.33% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.59% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.35% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.17% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.93% | 93.03% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.16% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.05% | 96.95% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.07% | 82.38% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.99% | 90.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.60% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.33% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.29% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.83% | 92.94% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.53% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.66% | 96.90% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.33% | 95.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.14% | 96.77% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 80.06% | 98.99% |
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 | 139583710 |
| LOTUS | LTS0196997 |
| wikiData | Q75065745 |