(2S)-2-hydroxy-7-methyl-2-propan-2-ylfuro[3,2-h]isoquinolin-3-one
| Internal ID | 678e5a8a-aee8-47a8-bccf-973a4b8c3f49 |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives |
| IUPAC Name | (2S)-2-hydroxy-7-methyl-2-propan-2-ylfuro[3,2-h]isoquinolin-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H15NO3/c1-8(2)15(18)14(17)11-5-4-10-6-9(3)16-7-12(10)13(11)19-15/h4-8,18H,1-3H3/t15-/m0/s1 |
| InChI Key | CYCJFMKXQPLWCL-HNNXBMFYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H15NO3 |
| Molecular Weight | 257.28 g/mol |
| Exact Mass | 257.10519334 g/mol |
| Topological Polar Surface Area (TPSA) | 59.40 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.46 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (2S)-2-hydroxy-7-methyl-2-propan-2-ylfuro[3,2-h]isoquinolin-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/2s-2-hydroxy-7-methyl-2-propan-2-ylfuro32-hisoquinolin-3-one.jpg "2D Structure of (2S)-2-hydroxy-7-methyl-2-propan-2-ylfuro[3,2-h]isoquinolin-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9823 | 98.23% |
| Caco-2 | + | 0.6856 | 68.56% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8063 | 80.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9178 | 91.78% |
| OATP1B3 inhibitior | + | 0.9398 | 93.98% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7161 | 71.61% |
| P-glycoprotein inhibitior | - | 0.9141 | 91.41% |
| P-glycoprotein substrate | - | 0.7578 | 75.78% |
| CYP3A4 substrate | + | 0.5202 | 52.02% |
| CYP2C9 substrate | - | 0.5976 | 59.76% |
| CYP2D6 substrate | - | 0.8354 | 83.54% |
| CYP3A4 inhibition | - | 0.7077 | 70.77% |
| CYP2C9 inhibition | - | 0.8839 | 88.39% |
| CYP2C19 inhibition | + | 0.6279 | 62.79% |
| CYP2D6 inhibition | - | 0.8437 | 84.37% |
| CYP1A2 inhibition | + | 0.8834 | 88.34% |
| CYP2C8 inhibition | - | 0.6558 | 65.58% |
| CYP inhibitory promiscuity | - | 0.7102 | 71.02% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4048 | 40.48% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.7820 | 78.20% |
| Skin irritation | - | 0.7836 | 78.36% |
| Skin corrosion | - | 0.9670 | 96.70% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6225 | 62.25% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.6951 | 69.51% |
| skin sensitisation | - | 0.7777 | 77.77% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.4610 | 46.10% |
| Acute Oral Toxicity (c) | III | 0.5178 | 51.78% |
| Estrogen receptor binding | + | 0.8717 | 87.17% |
| Androgen receptor binding | + | 0.6902 | 69.02% |
| Thyroid receptor binding | + | 0.6131 | 61.31% |
| Glucocorticoid receptor binding | + | 0.6068 | 60.68% |
| Aromatase binding | + | 0.7794 | 77.94% |
| PPAR gamma | + | 0.5231 | 52.31% |
| Honey bee toxicity | - | 0.9220 | 92.20% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5076 | 50.76% |
| Fish aquatic toxicity | + | 0.8130 | 81.30% |
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 | 99.38% | 83.82% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.40% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.74% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.86% | 94.75% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 92.18% | 93.10% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.37% | 94.73% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 90.29% | 93.65% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 89.68% | 90.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.12% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.11% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.01% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.62% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.71% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.78% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.57% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.12% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.29% | 86.33% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.66% | 100.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.60% | 96.67% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.11% | 99.15% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.80% | 93.31% |
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 | 163010732 |
| LOTUS | LTS0269112 |
| wikiData | Q104972248 |