7-Methyl-2-propan-2-ylidenefuro[3,2-h]isoquinolin-3-one
| Internal ID | 3500af48-d874-4d32-9fc8-5e364800e7b7 |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives |
| IUPAC Name | 7-methyl-2-propan-2-ylidenefuro[3,2-h]isoquinolin-3-one |
| SMILES (Canonical) | CC1=CC2=C(C=N1)C3=C(C=C2)C(=O)C(=C(C)C)O3 |
| SMILES (Isomeric) | CC1=CC2=C(C=N1)C3=C(C=C2)C(=O)C(=C(C)C)O3 |
| InChI | InChI=1S/C15H13NO2/c1-8(2)14-13(17)11-5-4-10-6-9(3)16-7-12(10)15(11)18-14/h4-7H,1-3H3 |
| InChI Key | KJJZKDAMKKPUPJ-UHFFFAOYSA-N |
| Popularity | 11 references in papers |
| Molecular Formula | C15H13NO2 |
| Molecular Weight | 239.27 g/mol |
| Exact Mass | 239.094628657 g/mol |
| Topological Polar Surface Area (TPSA) | 39.20 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.41 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| CHEMBL332745 |
| TMC-120-B |
| 7-methyl-2-propan-2-ylidenefuro[3,2-h]isoquinolin-3-one |
| furo[3,2-h]isoquinolin-3(2H)-one, 7-methyl-2-(1-methylethylidene)- |
| InChI=1/C15H13NO2/c1-8(2)14-13(17)11-5-4-10-6-9(3)16-7-12(10)15(11)18-14/h4-7H,1-3H |
![2D Structure of 7-Methyl-2-propan-2-ylidenefuro[3,2-h]isoquinolin-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/7-methyl-2-1-methylethylidenefuro32-hisoquinolin-32h-one.jpg "2D Structure of 7-Methyl-2-propan-2-ylidenefuro[3,2-h]isoquinolin-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8097 | 80.97% |
| Blood Brain Barrier | + | 0.8129 | 81.29% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7499 | 74.99% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9387 | 93.87% |
| OATP1B3 inhibitior | + | 0.9667 | 96.67% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.7271 | 72.71% |
| P-glycoprotein inhibitior | - | 0.8818 | 88.18% |
| P-glycoprotein substrate | - | 0.8386 | 83.86% |
| CYP3A4 substrate | - | 0.5177 | 51.77% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8710 | 87.10% |
| CYP3A4 inhibition | + | 0.5917 | 59.17% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | + | 0.8781 | 87.81% |
| CYP2D6 inhibition | - | 0.6979 | 69.79% |
| CYP1A2 inhibition | + | 0.9633 | 96.33% |
| CYP2C8 inhibition | - | 0.6142 | 61.42% |
| CYP inhibitory promiscuity | + | 0.8818 | 88.18% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.3916 | 39.16% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | + | 0.5990 | 59.90% |
| Skin irritation | - | 0.7980 | 79.80% |
| Skin corrosion | - | 0.9618 | 96.18% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.6751 | 67.51% |
| skin sensitisation | - | 0.6620 | 66.20% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5365 | 53.65% |
| Acute Oral Toxicity (c) | III | 0.6750 | 67.50% |
| Estrogen receptor binding | + | 0.8298 | 82.98% |
| Androgen receptor binding | - | 0.4908 | 49.08% |
| Thyroid receptor binding | + | 0.6581 | 65.81% |
| Glucocorticoid receptor binding | + | 0.6407 | 64.07% |
| Aromatase binding | + | 0.8766 | 87.66% |
| PPAR gamma | - | 0.5632 | 56.32% |
| Honey bee toxicity | - | 0.9106 | 91.06% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5262 | 52.62% |
| Fish aquatic toxicity | + | 0.8862 | 88.62% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.96% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.18% | 94.73% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.12% | 83.82% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 92.07% | 93.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.68% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.58% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.35% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.78% | 98.95% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 90.70% | 93.65% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.43% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.42% | 86.33% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 86.85% | 85.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.29% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.16% | 98.75% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 83.62% | 92.97% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.72% | 96.67% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.49% | 81.11% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.85% | 94.42% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.72% | 94.75% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.23% | 92.29% |
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 | 640952 |
| LOTUS | LTS0099533 |
| wikiData | Q77279286 |