2-Hydroxy-1-(8-hydroxy-3-methylisoquinolin-7-yl)-3-methylbutan-1-one
| Internal ID | 839eb77f-c3d7-4328-a14a-1749d4c8caea |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Butyrophenones |
| IUPAC Name | 2-hydroxy-1-(8-hydroxy-3-methylisoquinolin-7-yl)-3-methylbutan-1-one |
| SMILES (Canonical) | CC1=CC2=C(C=N1)C(=C(C=C2)C(=O)C(C(C)C)O)O |
| SMILES (Isomeric) | CC1=CC2=C(C=N1)C(=C(C=C2)C(=O)C(C(C)C)O)O |
| InChI | InChI=1S/C15H17NO3/c1-8(2)13(17)15(19)11-5-4-10-6-9(3)16-7-12(10)14(11)18/h4-8,13,17-18H,1-3H3 |
| InChI Key | MNFONVOXPQRHPK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H17NO3 |
| Molecular Weight | 259.30 g/mol |
| Exact Mass | 259.12084340 g/mol |
| Topological Polar Surface Area (TPSA) | 70.40 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.45 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9943 | 99.43% |
| Caco-2 | + | 0.6101 | 61.01% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8396 | 83.96% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9078 | 90.78% |
| OATP1B3 inhibitior | + | 0.9447 | 94.47% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6089 | 60.89% |
| P-glycoprotein inhibitior | - | 0.9187 | 91.87% |
| P-glycoprotein substrate | - | 0.7622 | 76.22% |
| CYP3A4 substrate | - | 0.5880 | 58.80% |
| CYP2C9 substrate | - | 0.5844 | 58.44% |
| CYP2D6 substrate | - | 0.8592 | 85.92% |
| CYP3A4 inhibition | - | 0.8550 | 85.50% |
| CYP2C9 inhibition | - | 0.8792 | 87.92% |
| CYP2C19 inhibition | + | 0.6188 | 61.88% |
| CYP2D6 inhibition | - | 0.7600 | 76.00% |
| CYP1A2 inhibition | + | 0.9248 | 92.48% |
| CYP2C8 inhibition | - | 0.6197 | 61.97% |
| CYP inhibitory promiscuity | - | 0.6660 | 66.60% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6088 | 60.88% |
| Eye corrosion | - | 0.9944 | 99.44% |
| Eye irritation | - | 0.6229 | 62.29% |
| Skin irritation | - | 0.8086 | 80.86% |
| Skin corrosion | - | 0.9743 | 97.43% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7014 | 70.14% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.6175 | 61.75% |
| skin sensitisation | - | 0.8526 | 85.26% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8539 | 85.39% |
| Acute Oral Toxicity (c) | III | 0.6794 | 67.94% |
| Estrogen receptor binding | + | 0.7243 | 72.43% |
| Androgen receptor binding | + | 0.5406 | 54.06% |
| Thyroid receptor binding | - | 0.4946 | 49.46% |
| Glucocorticoid receptor binding | + | 0.7232 | 72.32% |
| Aromatase binding | + | 0.7806 | 78.06% |
| PPAR gamma | + | 0.5170 | 51.70% |
| Honey bee toxicity | - | 0.9537 | 95.37% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | + | 0.6658 | 66.58% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.21% | 83.82% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.09% | 98.75% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 91.47% | 93.65% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.32% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.28% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.05% | 90.71% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 91.03% | 93.10% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.59% | 94.42% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.00% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.40% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.61% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.56% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.99% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.83% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.81% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.88% | 89.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.73% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.47% | 97.21% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.02% | 97.36% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.00% | 99.17% |
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 | 162870965 |
| LOTUS | LTS0195181 |
| wikiData | Q104171877 |