2-acetyloxybenzoic acid;[(2R,3R)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate;1,3,7-trimethylpurine-2,6-dione;hydrochloride
| Internal ID | 2d53293c-498d-4ea7-b08b-3aff7c61c1d5 |
| Taxonomy | Phenylpropanoids and polyketides > Stilbenes |
| IUPAC Name | 2-acetyloxybenzoic acid;[(2R,3R)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate;1,3,7-trimethylpurine-2,6-dione;hydrochloride |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H29NO2.C9H8O4.C8H10N4O2.ClH/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19;1-6(10)13-8-5-3-2-4-7(8)9(11)12;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;/h6-15,18H,5,16-17H2,1-4H3;2-5H,1H3,(H,11,12);4H,1-3H3;1H/t18-,22-;;;/m1.../s1 |
| InChI Key | NFOLVAGTJPDWEQ-JURULQHISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H48ClN5O8 |
| Molecular Weight | 750.30 g/mol |
| Exact Mass | 749.3191412 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 4.98 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 2-acetyloxybenzoic acid;[(2R,3R)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate;1,3,7-trimethylpurine-2,6-dione;hydrochloride](https://plantaedb.com/storage/docs/compounds/2023/07/1ddfbda0-2564-11ee-b638-cdf2723f44b7.jpg "2D Structure of 2-acetyloxybenzoic acid;[(2R,3R)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate;1,3,7-trimethylpurine-2,6-dione;hydrochloride")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9896 | 98.96% |
| Caco-2 | + | 0.5946 | 59.46% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5013 | 50.13% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.8721 | 87.21% |
| OATP1B3 inhibitior | + | 0.9298 | 92.98% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6622 | 66.22% |
| P-glycoprotein inhibitior | + | 0.8944 | 89.44% |
| P-glycoprotein substrate | + | 0.8439 | 84.39% |
| CYP3A4 substrate | + | 0.6462 | 64.62% |
| CYP2C9 substrate | - | 0.8056 | 80.56% |
| CYP2D6 substrate | - | 0.8428 | 84.28% |
| CYP3A4 inhibition | - | 0.7751 | 77.51% |
| CYP2C9 inhibition | - | 0.5337 | 53.37% |
| CYP2C19 inhibition | + | 0.5123 | 51.23% |
| CYP2D6 inhibition | - | 0.8827 | 88.27% |
| CYP1A2 inhibition | - | 0.7958 | 79.58% |
| CYP2C8 inhibition | + | 0.6685 | 66.85% |
| CYP inhibitory promiscuity | - | 0.5950 | 59.50% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.5926 | 59.26% |
| Eye corrosion | - | 0.9847 | 98.47% |
| Eye irritation | - | 0.9906 | 99.06% |
| Skin irritation | - | 0.8014 | 80.14% |
| Skin corrosion | - | 0.9368 | 93.68% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8502 | 85.02% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8690 | 86.90% |
| Respiratory toxicity | + | 0.9222 | 92.22% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8829 | 88.29% |
| Acute Oral Toxicity (c) | III | 0.5624 | 56.24% |
| Estrogen receptor binding | - | 0.6539 | 65.39% |
| Androgen receptor binding | + | 0.7145 | 71.45% |
| Thyroid receptor binding | - | 0.5881 | 58.81% |
| Glucocorticoid receptor binding | + | 0.6521 | 65.21% |
| Aromatase binding | + | 0.6522 | 65.22% |
| PPAR gamma | + | 0.5681 | 56.81% |
| Honey bee toxicity | - | 0.6794 | 67.94% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9687 | 96.87% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.78% | 98.95% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 99.38% | 95.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.05% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.41% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 93.80% | 93.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.63% | 85.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.21% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.11% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.83% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.98% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.69% | 99.17% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 86.25% | 96.67% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 85.49% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.40% | 89.34% |
| CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma | 82.75% | 95.39% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.51% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.53% | 94.73% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.61% | 82.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.16% | 99.23% |
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compound!
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