Antascomicin A
| Internal ID | 2c58f94e-26d2-4ac2-b7c7-3113beefd571 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolide lactams |
| IUPAC Name | (1R,9S,12S,15S,16E,20E,23R,24S,27R)-12-[(2R)-1-[(1S,3R,4R)-3,4-dihydroxycyclohexyl]propan-2-yl]-1-hydroxy-15,23,27-trimethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacosa-16,20-diene-2,3,10,22-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H57NO9/c1-23-11-7-5-6-8-13-29(39)26(4)33-19-15-25(3)37(45,47-33)34(42)35(43)38-20-10-9-12-28(38)36(44)46-32(18-14-23)24(2)21-27-16-17-30(40)31(41)22-27/h7-8,11,13,23-28,30-33,40-41,45H,5-6,9-10,12,14-22H2,1-4H3/b11-7+,13-8+/t23-,24-,25-,26+,27+,28+,30-,31-,32+,33+,37-/m1/s1 |
| InChI Key | TZXXJSXEDDLWPB-SLQLRXESSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C37H57NO9 |
| Molecular Weight | 659.80 g/mol |
| Exact Mass | 659.40333240 g/mol |
| Topological Polar Surface Area (TPSA) | 151.00 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.43 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| SCHEMBL13324489 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8600 | 86.00% |
| Caco-2 | - | 0.8348 | 83.48% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6308 | 63.08% |
| OATP2B1 inhibitior | - | 0.8596 | 85.96% |
| OATP1B1 inhibitior | + | 0.8477 | 84.77% |
| OATP1B3 inhibitior | + | 0.9048 | 90.48% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9382 | 93.82% |
| P-glycoprotein inhibitior | + | 0.7259 | 72.59% |
| P-glycoprotein substrate | + | 0.7579 | 75.79% |
| CYP3A4 substrate | + | 0.7073 | 70.73% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8939 | 89.39% |
| CYP3A4 inhibition | - | 0.8850 | 88.50% |
| CYP2C9 inhibition | - | 0.9387 | 93.87% |
| CYP2C19 inhibition | - | 0.9131 | 91.31% |
| CYP2D6 inhibition | - | 0.9588 | 95.88% |
| CYP1A2 inhibition | - | 0.9396 | 93.96% |
| CYP2C8 inhibition | + | 0.5479 | 54.79% |
| CYP inhibitory promiscuity | - | 0.9915 | 99.15% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5036 | 50.36% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9364 | 93.64% |
| Skin irritation | - | 0.7522 | 75.22% |
| Skin corrosion | - | 0.9332 | 93.32% |
| Ames mutagenesis | - | 0.6598 | 65.98% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7073 | 70.73% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.6084 | 60.84% |
| skin sensitisation | - | 0.8811 | 88.11% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.5843 | 58.43% |
| Acute Oral Toxicity (c) | III | 0.6285 | 62.85% |
| Estrogen receptor binding | + | 0.8338 | 83.38% |
| Androgen receptor binding | + | 0.7281 | 72.81% |
| Thyroid receptor binding | - | 0.5361 | 53.61% |
| Glucocorticoid receptor binding | + | 0.6978 | 69.78% |
| Aromatase binding | + | 0.5699 | 56.99% |
| PPAR gamma | + | 0.6030 | 60.30% |
| Honey bee toxicity | - | 0.7090 | 70.90% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.7954 | 79.54% |
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 | 98.15% | 96.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 97.84% | 97.05% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.49% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.38% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.12% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.56% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.88% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.35% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.43% | 93.04% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.51% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.51% | 90.08% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.68% | 93.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.36% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.26% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.75% | 93.56% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 84.41% | 90.24% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.38% | 99.23% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.23% | 98.10% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.78% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.74% | 97.14% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.58% | 96.90% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.38% | 98.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.63% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.12% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 60098599 |
| LOTUS | LTS0000200 |
| wikiData | Q77281094 |