3-(3,5-Dimethylhepta-1,3-dienyl)-5,7-dihydroxy-7-methylisochromene-6,8-dione
| Internal ID | 63d6d71b-ade4-40fe-ac2c-8189ebac9015 |
| Taxonomy | Organoheterocyclic compounds > Azaphilones |
| IUPAC Name | 3-(3,5-dimethylhepta-1,3-dienyl)-5,7-dihydroxy-7-methylisochromene-6,8-dione |
| SMILES (Canonical) | CCC(C)C=C(C)C=CC1=CC2=C(C(=O)C(C(=O)C2=CO1)(C)O)O |
| SMILES (Isomeric) | CCC(C)C=C(C)C=CC1=CC2=C(C(=O)C(C(=O)C2=CO1)(C)O)O |
| InChI | InChI=1S/C19H22O5/c1-5-11(2)8-12(3)6-7-13-9-14-15(10-24-13)17(21)19(4,23)18(22)16(14)20/h6-11,20,23H,5H2,1-4H3 |
| InChI Key | LNWIOAGOUVWVSQ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H22O5 |
| Molecular Weight | 330.40 g/mol |
| Exact Mass | 330.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.05 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 3-(3,5-dimethylhepta-1,3-dienyl)-5,7-dihydroxy-7-methylisochromene-6,8-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9648 | 96.48% |
| Caco-2 | + | 0.5616 | 56.16% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5309 | 53.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7795 | 77.95% |
| OATP1B3 inhibitior | + | 0.9588 | 95.88% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7852 | 78.52% |
| P-glycoprotein inhibitior | - | 0.7198 | 71.98% |
| P-glycoprotein substrate | - | 0.6424 | 64.24% |
| CYP3A4 substrate | + | 0.5906 | 59.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8841 | 88.41% |
| CYP3A4 inhibition | - | 0.7140 | 71.40% |
| CYP2C9 inhibition | - | 0.7424 | 74.24% |
| CYP2C19 inhibition | - | 0.8515 | 85.15% |
| CYP2D6 inhibition | - | 0.9160 | 91.60% |
| CYP1A2 inhibition | - | 0.7377 | 73.77% |
| CYP2C8 inhibition | - | 0.7186 | 71.86% |
| CYP inhibitory promiscuity | + | 0.5214 | 52.14% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Danger | 0.4496 | 44.96% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.8657 | 86.57% |
| Skin irritation | - | 0.5144 | 51.44% |
| Skin corrosion | - | 0.9196 | 91.96% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.5262 | 52.62% |
| skin sensitisation | - | 0.6906 | 69.06% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5210 | 52.10% |
| Acute Oral Toxicity (c) | III | 0.5897 | 58.97% |
| Estrogen receptor binding | + | 0.9031 | 90.31% |
| Androgen receptor binding | + | 0.5540 | 55.40% |
| Thyroid receptor binding | + | 0.6750 | 67.50% |
| Glucocorticoid receptor binding | + | 0.6243 | 62.43% |
| Aromatase binding | + | 0.7478 | 74.78% |
| PPAR gamma | + | 0.7584 | 75.84% |
| Honey bee toxicity | - | 0.8849 | 88.49% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9265 | 92.65% |
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 | 97.78% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.27% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.07% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.86% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.45% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.68% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.73% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.28% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.90% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.75% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.53% | 94.75% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 84.21% | 83.57% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.15% | 96.09% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.27% | 85.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.38% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.37% | 99.23% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.13% | 80.00% |
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 | 139585344 |
| LOTUS | LTS0089969 |
| wikiData | Q105154534 |