Triptone
| Internal ID | b76eee30-f8e4-4c43-a52c-96549de934b7 |
| Taxonomy | Organic acids and derivatives > Hydroxy acids and derivatives > Beta hydroxy acids and derivatives |
| IUPAC Name | [(1S,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate;hydrobromide |
| SMILES (Canonical) | CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4.Br |
| SMILES (Isomeric) | CN1[C@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4.Br |
| InChI | InChI=1S/C17H21NO4.BrH/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10;/h2-6,11-16,19H,7-9H2,1H3;1H/t11?,12-,13+,14+,15-,16+;/m1./s1 |
| InChI Key | WTGQALLALWYDJH-AKTDCHNFSA-N |
| Popularity | 510 references in papers |
| Molecular Formula | C17H22BrNO4 |
| Molecular Weight | 384.30 g/mol |
| Exact Mass | 383.07322 g/mol |
| Topological Polar Surface Area (TPSA) | 62.30 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 1.50 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| Npc287708 |
| Scopos |
| Sereen |
| (-)-Scopolamine hydrobromide |
| Hyoscyine hydrobromide |
| Hydroscine hydrobromide |
| Triptone |
| NSC61806 |
| Hyocine F hydrobromide |
| NSC-61806 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9770 | 97.70% |
| Caco-2 | + | 0.9313 | 93.13% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.9714 | 97.14% |
| Subcellular localzation | Lysosomes | 0.6249 | 62.49% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9413 | 94.13% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.7557 | 75.57% |
| P-glycoprotein inhibitior | - | 0.9166 | 91.66% |
| P-glycoprotein substrate | - | 0.9262 | 92.62% |
| CYP3A4 substrate | + | 0.5453 | 54.53% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3936 | 39.36% |
| CYP3A4 inhibition | - | 0.8437 | 84.37% |
| CYP2C9 inhibition | - | 0.8776 | 87.76% |
| CYP2C19 inhibition | - | 0.8418 | 84.18% |
| CYP2D6 inhibition | - | 0.9041 | 90.41% |
| CYP1A2 inhibition | - | 0.8537 | 85.37% |
| CYP2C8 inhibition | - | 0.9755 | 97.55% |
| CYP inhibitory promiscuity | - | 0.8265 | 82.65% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9428 | 94.28% |
| Carcinogenicity (trinary) | Non-required | 0.6474 | 64.74% |
| Eye corrosion | - | 0.9799 | 97.99% |
| Eye irritation | - | 0.9787 | 97.87% |
| Skin irritation | - | 0.7955 | 79.55% |
| Skin corrosion | - | 0.9371 | 93.71% |
| Ames mutagenesis | - | 0.9500 | 95.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7261 | 72.61% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | - | 1.0000 | 100.00% |
| skin sensitisation | - | 0.8468 | 84.68% |
| Respiratory toxicity | + | 0.9889 | 98.89% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.8852 | 88.52% |
| Acute Oral Toxicity (c) | III | 0.7052 | 70.52% |
| Estrogen receptor binding | - | 0.8431 | 84.31% |
| Androgen receptor binding | - | 0.6130 | 61.30% |
| Thyroid receptor binding | - | 0.7747 | 77.47% |
| Glucocorticoid receptor binding | - | 0.7911 | 79.11% |
| Aromatase binding | - | 0.6418 | 64.18% |
| PPAR gamma | + | 0.5707 | 57.07% |
| Honey bee toxicity | - | 0.9063 | 90.63% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5855 | 58.55% |
| Fish aquatic toxicity | - | 0.5417 | 54.17% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1075138 | Q9NUW8 | Tyrosyl-DNA phosphodiesterase 1 |
251.2 nM |
Potency |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.98% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 96.82% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 96.58% | 94.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.65% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.64% | 95.56% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 91.98% | 94.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.31% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.04% | 97.25% |
| CHEMBL5028 | O14672 | ADAM10 | 85.81% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.08% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.41% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.22% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.69% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.04% | 90.00% |
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compound!
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