Casegravol isovalerate
| Internal ID | b6884df8-932b-47ec-a7a9-a0efc3e9d1f6 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
| IUPAC Name | [(E)-2-hydroxy-4-(7-methoxy-2-oxochromen-8-yl)-2-methylbut-3-enyl] 3-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H24O6/c1-13(2)11-18(22)25-12-20(3,23)10-9-15-16(24-4)7-5-14-6-8-17(21)26-19(14)15/h5-10,13,23H,11-12H2,1-4H3/b10-9+ |
| InChI Key | FPSUCNLAFSYJJZ-MDZDMXLPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H24O6 |
| Molecular Weight | 360.40 g/mol |
| Exact Mass | 360.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.16 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| CHEBI:175629 |
| [(E)-2-hydroxy-4-(7-methoxy-2-oxochromen-8-yl)-2-methylbut-3-enyl] 3-methylbutanoate |
| (3E)-2-hydroxy-4-(7-methoxy-2-oxo-2H-chromen-8-yl)-2-methylbut-3-en-1-yl 3-methylbutanoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9730 | 97.30% |
| Caco-2 | - | 0.7353 | 73.53% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7664 | 76.64% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8921 | 89.21% |
| OATP1B3 inhibitior | + | 0.9307 | 93.07% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8030 | 80.30% |
| P-glycoprotein inhibitior | - | 0.5721 | 57.21% |
| P-glycoprotein substrate | - | 0.6916 | 69.16% |
| CYP3A4 substrate | + | 0.5444 | 54.44% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8625 | 86.25% |
| CYP3A4 inhibition | + | 0.5519 | 55.19% |
| CYP2C9 inhibition | - | 0.7126 | 71.26% |
| CYP2C19 inhibition | - | 0.6071 | 60.71% |
| CYP2D6 inhibition | - | 0.8346 | 83.46% |
| CYP1A2 inhibition | - | 0.5325 | 53.25% |
| CYP2C8 inhibition | + | 0.4534 | 45.34% |
| CYP inhibitory promiscuity | - | 0.8412 | 84.12% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5994 | 59.94% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.8882 | 88.82% |
| Skin irritation | - | 0.8385 | 83.85% |
| Skin corrosion | - | 0.9594 | 95.94% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7522 | 75.22% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.6177 | 61.77% |
| skin sensitisation | - | 0.7868 | 78.68% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7607 | 76.07% |
| Acute Oral Toxicity (c) | III | 0.5573 | 55.73% |
| Estrogen receptor binding | + | 0.8327 | 83.27% |
| Androgen receptor binding | + | 0.7789 | 77.89% |
| Thyroid receptor binding | - | 0.5301 | 53.01% |
| Glucocorticoid receptor binding | + | 0.8319 | 83.19% |
| Aromatase binding | + | 0.6452 | 64.52% |
| PPAR gamma | + | 0.7057 | 70.57% |
| Honey bee toxicity | - | 0.8906 | 89.06% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9871 | 98.71% |
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 | 94.68% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.75% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.20% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.92% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.58% | 97.21% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.60% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.86% | 99.23% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.13% | 89.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.71% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.11% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.56% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.29% | 94.45% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.16% | 86.92% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.84% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.74% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.39% | 89.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.34% | 90.93% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.34% | 96.90% |
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 | 14429495 |
| LOTUS | LTS0108073 |
| wikiData | Q104999371 |