6,8-dihydroxy-4-methyl-3-methylidene-1-oxo-4H-isochromene-5-carbaldehyde
| Internal ID | f19c33a3-eff6-4eff-b2dc-53a057c2dbab |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | 6,8-dihydroxy-4-methyl-3-methylidene-1-oxo-4H-isochromene-5-carbaldehyde |
| SMILES (Canonical) | CC1C(=C)OC(=O)C2=C(C=C(C(=C12)C=O)O)O |
| SMILES (Isomeric) | CC1C(=C)OC(=O)C2=C(C=C(C(=C12)C=O)O)O |
| InChI | InChI=1S/C12H10O5/c1-5-6(2)17-12(16)11-9(15)3-8(14)7(4-13)10(5)11/h3-5,14-15H,2H2,1H3 |
| InChI Key | XLKIJHXPWYIGIM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H10O5 |
| Molecular Weight | 234.20 g/mol |
| Exact Mass | 234.05282342 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 1.70 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9562 | 95.62% |
| Caco-2 | - | 0.7252 | 72.52% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6670 | 66.70% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7329 | 73.29% |
| OATP1B3 inhibitior | + | 0.9557 | 95.57% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9833 | 98.33% |
| P-glycoprotein inhibitior | - | 0.9282 | 92.82% |
| P-glycoprotein substrate | - | 0.9269 | 92.69% |
| CYP3A4 substrate | - | 0.5329 | 53.29% |
| CYP2C9 substrate | + | 0.6277 | 62.77% |
| CYP2D6 substrate | - | 0.8664 | 86.64% |
| CYP3A4 inhibition | + | 0.5255 | 52.55% |
| CYP2C9 inhibition | + | 0.6598 | 65.98% |
| CYP2C19 inhibition | - | 0.6513 | 65.13% |
| CYP2D6 inhibition | - | 0.9462 | 94.62% |
| CYP1A2 inhibition | - | 0.6655 | 66.55% |
| CYP2C8 inhibition | - | 0.7812 | 78.12% |
| CYP inhibitory promiscuity | + | 0.5266 | 52.66% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9718 | 97.18% |
| Carcinogenicity (trinary) | Non-required | 0.5259 | 52.59% |
| Eye corrosion | - | 0.9770 | 97.70% |
| Eye irritation | + | 0.8735 | 87.35% |
| Skin irritation | + | 0.5495 | 54.95% |
| Skin corrosion | - | 0.8823 | 88.23% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8333 | 83.33% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.6033 | 60.33% |
| skin sensitisation | - | 0.6347 | 63.47% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.4529 | 45.29% |
| Acute Oral Toxicity (c) | II | 0.4207 | 42.07% |
| Estrogen receptor binding | + | 0.5639 | 56.39% |
| Androgen receptor binding | + | 0.7676 | 76.76% |
| Thyroid receptor binding | - | 0.5686 | 56.86% |
| Glucocorticoid receptor binding | - | 0.6817 | 68.17% |
| Aromatase binding | - | 0.5866 | 58.66% |
| PPAR gamma | - | 0.6171 | 61.71% |
| Honey bee toxicity | - | 0.8967 | 89.67% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9877 | 98.77% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.21% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.86% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.08% | 91.11% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 92.88% | 98.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.13% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.14% | 94.73% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.35% | 93.40% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.01% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.90% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.66% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162899860 |
| LOTUS | LTS0065304 |
| wikiData | Q104201102 |