Agelastatin A
| Internal ID | fea68a51-5a0e-4801-9221-d52ec2aecdbc |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides |
| IUPAC Name | (1R,9S,10S,14S)-3-bromo-14-hydroxy-13-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H13BrN4O3/c1-16-11(19)15-9-8-6(4-12(9,16)20)17-5(10(18)14-8)2-3-7(17)13/h2-3,6,8-9,20H,4H2,1H3,(H,14,18)(H,15,19)/t6-,8-,9+,12+/m1/s1 |
| InChI Key | MPASKXAEPUAMBS-WJOUQXRDSA-N |
| Popularity | 48 references in papers |
| Molecular Formula | C12H13BrN4O3 |
| Molecular Weight | 341.16 g/mol |
| Exact Mass | 340.01710 g/mol |
| Topological Polar Surface Area (TPSA) | 86.60 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | 0.02 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| (-)-Agelastatin A |
| 152406-28-5 |
| Agelastatine A |
| (1R,9S,10S,14S)-3-bromo-14-hydroxy-13-methyl-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione |
| SCHEMBL4745999 |
| CHEMBL1096256 |
| DTXSID60934493 |
| MPASKXAEPUAMBS-WJOUQXRDSA-N |
| NSC786147 |
| AKOS040747602 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9680 | 96.80% |
| Caco-2 | - | 0.6615 | 66.15% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4456 | 44.56% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.9348 | 93.48% |
| OATP1B3 inhibitior | + | 0.9440 | 94.40% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9643 | 96.43% |
| P-glycoprotein inhibitior | - | 0.9461 | 94.61% |
| P-glycoprotein substrate | - | 0.7136 | 71.36% |
| CYP3A4 substrate | + | 0.5426 | 54.26% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8605 | 86.05% |
| CYP3A4 inhibition | - | 0.9712 | 97.12% |
| CYP2C9 inhibition | - | 0.8377 | 83.77% |
| CYP2C19 inhibition | - | 0.8016 | 80.16% |
| CYP2D6 inhibition | - | 0.9003 | 90.03% |
| CYP1A2 inhibition | - | 0.7797 | 77.97% |
| CYP2C8 inhibition | - | 0.9499 | 94.99% |
| CYP inhibitory promiscuity | - | 0.9211 | 92.11% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7922 | 79.22% |
| Carcinogenicity (trinary) | Non-required | 0.6025 | 60.25% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.9903 | 99.03% |
| Skin irritation | - | 0.7988 | 79.88% |
| Skin corrosion | - | 0.9322 | 93.22% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6198 | 61.98% |
| Micronuclear | + | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.6678 | 66.78% |
| skin sensitisation | - | 0.8724 | 87.24% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.8093 | 80.93% |
| Acute Oral Toxicity (c) | III | 0.6045 | 60.45% |
| Estrogen receptor binding | - | 0.5261 | 52.61% |
| Androgen receptor binding | - | 0.5191 | 51.91% |
| Thyroid receptor binding | + | 0.6160 | 61.60% |
| Glucocorticoid receptor binding | - | 0.6933 | 69.33% |
| Aromatase binding | - | 0.5231 | 52.31% |
| PPAR gamma | - | 0.5268 | 52.68% |
| Honey bee toxicity | - | 0.9406 | 94.06% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.7177 | 71.77% |
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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 98.72% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.33% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.65% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.42% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.25% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.20% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.01% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.16% | 89.63% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.14% | 93.40% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.82% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.02% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.30% | 94.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.16% | 92.88% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 84.12% | 95.62% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.75% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.35% | 99.23% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.97% | 88.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.95% | 89.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.66% | 96.39% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.51% | 85.14% |
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 | 177936 |
| LOTUS | LTS0253008 |
| wikiData | Q76084464 |