6,8-dihydroxy-3,7-dimethyl-1H-isochromene-5-carbaldehyde
| Internal ID | 85d12f2d-fff2-41d7-85a7-f44c2585292f |
| Taxonomy | Organoheterocyclic compounds > Azaphilones |
| IUPAC Name | 6,8-dihydroxy-3,7-dimethyl-1H-isochromene-5-carbaldehyde |
| SMILES (Canonical) | CC1=CC2=C(CO1)C(=C(C(=C2C=O)O)C)O |
| SMILES (Isomeric) | CC1=CC2=C(CO1)C(=C(C(=C2C=O)O)C)O |
| InChI | InChI=1S/C12H12O4/c1-6-3-8-9(4-13)11(14)7(2)12(15)10(8)5-16-6/h3-4,14-15H,5H2,1-2H3 |
| InChI Key | JQJSMLXVEHXFRI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H12O4 |
| Molecular Weight | 220.22 g/mol |
| Exact Mass | 220.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.11 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9882 | 98.82% |
| Caco-2 | + | 0.5356 | 53.56% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6966 | 69.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8485 | 84.85% |
| OATP1B3 inhibitior | + | 0.9568 | 95.68% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7915 | 79.15% |
| P-glycoprotein inhibitior | - | 0.9421 | 94.21% |
| P-glycoprotein substrate | - | 0.8738 | 87.38% |
| CYP3A4 substrate | - | 0.5996 | 59.96% |
| CYP2C9 substrate | - | 0.8097 | 80.97% |
| CYP2D6 substrate | - | 0.8335 | 83.35% |
| CYP3A4 inhibition | + | 0.5995 | 59.95% |
| CYP2C9 inhibition | + | 0.5131 | 51.31% |
| CYP2C19 inhibition | + | 0.6523 | 65.23% |
| CYP2D6 inhibition | - | 0.8258 | 82.58% |
| CYP1A2 inhibition | + | 0.9401 | 94.01% |
| CYP2C8 inhibition | - | 0.8134 | 81.34% |
| CYP inhibitory promiscuity | + | 0.7739 | 77.39% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9618 | 96.18% |
| Carcinogenicity (trinary) | Non-required | 0.7443 | 74.43% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | + | 0.9486 | 94.86% |
| Skin irritation | - | 0.6432 | 64.32% |
| Skin corrosion | - | 0.9353 | 93.53% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7606 | 76.06% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.7678 | 76.78% |
| skin sensitisation | - | 0.6478 | 64.78% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.5653 | 56.53% |
| Acute Oral Toxicity (c) | III | 0.5369 | 53.69% |
| Estrogen receptor binding | + | 0.8995 | 89.95% |
| Androgen receptor binding | + | 0.6396 | 63.96% |
| Thyroid receptor binding | - | 0.6350 | 63.50% |
| Glucocorticoid receptor binding | - | 0.4673 | 46.73% |
| Aromatase binding | - | 0.6262 | 62.62% |
| PPAR gamma | + | 0.6208 | 62.08% |
| Honey bee toxicity | - | 0.9188 | 91.88% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9735 | 97.35% |
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 |
|---|---|---|---|---|
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 97.77% | 83.57% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 96.62% | 98.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.69% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.56% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.04% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.51% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.38% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.76% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.61% | 98.95% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.13% | 90.24% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.24% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.89% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 51350217 |
| LOTUS | LTS0081486 |
| wikiData | Q77419617 |