Penicisochroman L
| Internal ID | 943fed8e-8dff-4945-809a-25370db9a612 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives |
| IUPAC Name | 8-hydroxy-3-methyl-1H-isochromene-7-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H10O4/c1-6-4-7-2-3-8(11(13)14)10(12)9(7)5-15-6/h2-4,12H,5H2,1H3,(H,13,14) |
| InChI Key | BZGSJYGMGKKNDA-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H10O4 |
| Molecular Weight | 206.19 g/mol |
| Exact Mass | 206.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.98 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9865 | 98.65% |
| Caco-2 | - | 0.5279 | 52.79% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7019 | 70.19% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9442 | 94.42% |
| OATP1B3 inhibitior | + | 0.9327 | 93.27% |
| MATE1 inhibitior | - | 0.5600 | 56.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8390 | 83.90% |
| P-glycoprotein inhibitior | - | 0.9779 | 97.79% |
| P-glycoprotein substrate | - | 0.8966 | 89.66% |
| CYP3A4 substrate | - | 0.6622 | 66.22% |
| CYP2C9 substrate | - | 0.6267 | 62.67% |
| CYP2D6 substrate | - | 0.9030 | 90.30% |
| CYP3A4 inhibition | - | 0.7236 | 72.36% |
| CYP2C9 inhibition | - | 0.5960 | 59.60% |
| CYP2C19 inhibition | + | 0.5819 | 58.19% |
| CYP2D6 inhibition | - | 0.9012 | 90.12% |
| CYP1A2 inhibition | + | 0.7587 | 75.87% |
| CYP2C8 inhibition | - | 0.8189 | 81.89% |
| CYP inhibitory promiscuity | + | 0.6218 | 62.18% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9718 | 97.18% |
| Carcinogenicity (trinary) | Non-required | 0.7182 | 71.82% |
| Eye corrosion | - | 0.9823 | 98.23% |
| Eye irritation | + | 0.9917 | 99.17% |
| Skin irritation | - | 0.5570 | 55.70% |
| Skin corrosion | - | 0.9389 | 93.89% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8060 | 80.60% |
| Micronuclear | + | 0.6274 | 62.74% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.6949 | 69.49% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.5809 | 58.09% |
| Acute Oral Toxicity (c) | III | 0.4519 | 45.19% |
| Estrogen receptor binding | + | 0.8467 | 84.67% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.6332 | 63.32% |
| Glucocorticoid receptor binding | + | 0.5735 | 57.35% |
| Aromatase binding | - | 0.6012 | 60.12% |
| PPAR gamma | + | 0.7393 | 73.93% |
| Honey bee toxicity | - | 0.9719 | 97.19% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.9300 | 93.00% |
| Fish aquatic toxicity | + | 0.9797 | 97.97% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.17% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.49% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.87% | 98.95% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 88.33% | 81.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.69% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.11% | 96.09% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.82% | 94.42% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.64% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.71% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.20% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.21% | 90.00% |
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 | 101883287 |
| LOTUS | LTS0215700 |
| wikiData | Q77279306 |