agelastatin F
| Internal ID | 1b785f86-7c3a-420d-8336-b1cb04b803b1 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > 2-heteroaryl carboxamides |
| IUPAC Name | (1R,9S,10S,14S)-3,4-dibromo-14-hydroxy-2,8,11,13-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-3,5-diene-7,12-dione |
| SMILES (Canonical) | C1C2C(C3C1(NC(=O)N3)O)NC(=O)C4=CC(=C(N24)Br)Br |
| SMILES (Isomeric) | C1[C@@H]2[C@H]([C@H]3[C@@]1(NC(=O)N3)O)NC(=O)C4=CC(=C(N24)Br)Br |
| InChI | InChI=1S/C11H10Br2N4O3/c12-3-1-4-9(18)14-6-5(17(4)8(3)13)2-11(20)7(6)15-10(19)16-11/h1,5-7,20H,2H2,(H,14,18)(H2,15,16,19)/t5-,6-,7+,11+/m1/s1 |
| InChI Key | XDTDQGZBMQLKIM-MNRJBDMISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C11H10Br2N4O3 |
| Molecular Weight | 406.03 g/mol |
| Exact Mass | 405.90992 g/mol |
| Topological Polar Surface Area (TPSA) | 95.40 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.44 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| RefChem:110130 |
| (1R,9S,10S,14S)-3,4-dibromo-14-hydroxy-2,8,11,13-tetrazatetracyclo(7.6.0.02,6.010,14)pentadeca-3,5-diene-7,12-dione |
| CHEMBL1097575 |
| SCHEMBL18890487 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9595 | 95.95% |
| Caco-2 | - | 0.8221 | 82.21% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5291 | 52.91% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.9350 | 93.50% |
| OATP1B3 inhibitior | + | 0.9448 | 94.48% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9567 | 95.67% |
| BSEP inhibitior | - | 0.8718 | 87.18% |
| P-glycoprotein inhibitior | - | 0.9356 | 93.56% |
| P-glycoprotein substrate | - | 0.7195 | 71.95% |
| CYP3A4 substrate | - | 0.5074 | 50.74% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8605 | 86.05% |
| CYP3A4 inhibition | - | 0.9778 | 97.78% |
| CYP2C9 inhibition | - | 0.8785 | 87.85% |
| CYP2C19 inhibition | - | 0.8151 | 81.51% |
| CYP2D6 inhibition | - | 0.8742 | 87.42% |
| CYP1A2 inhibition | - | 0.7403 | 74.03% |
| CYP2C8 inhibition | - | 0.9232 | 92.32% |
| CYP inhibitory promiscuity | - | 0.9281 | 92.81% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7722 | 77.22% |
| Carcinogenicity (trinary) | Non-required | 0.6092 | 60.92% |
| Eye corrosion | - | 0.9853 | 98.53% |
| Eye irritation | - | 0.9455 | 94.55% |
| Skin irritation | - | 0.7981 | 79.81% |
| Skin corrosion | - | 0.9361 | 93.61% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6030 | 60.30% |
| Micronuclear | + | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5836 | 58.36% |
| skin sensitisation | - | 0.8675 | 86.75% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6353 | 63.53% |
| Acute Oral Toxicity (c) | III | 0.6105 | 61.05% |
| Estrogen receptor binding | - | 0.6539 | 65.39% |
| Androgen receptor binding | - | 0.5116 | 51.16% |
| Thyroid receptor binding | + | 0.6084 | 60.84% |
| Glucocorticoid receptor binding | - | 0.5308 | 53.08% |
| Aromatase binding | - | 0.6482 | 64.82% |
| PPAR gamma | + | 0.7137 | 71.37% |
| Honey bee toxicity | - | 0.8480 | 84.80% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | - | 0.7749 | 77.49% |
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 | 98.21% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.72% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.29% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.16% | 83.82% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 93.90% | 95.92% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.75% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.32% | 97.25% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.81% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.39% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.34% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.91% | 89.63% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.88% | 93.99% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.41% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.39% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.30% | 90.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.14% | 92.88% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.67% | 93.04% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 84.87% | 95.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.63% | 91.07% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.82% | 88.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.55% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.84% | 94.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.36% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46209659 |
| LOTUS | LTS0163421 |
| wikiData | Q105326063 |