3-(3,7-Dimethylocta-3,6-dien-2-yl)-4-hydroxy-5-methylchromen-2-one
| Internal ID | 8ed1567b-0241-4950-9f40-e619220e1fd1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 3-(3,7-dimethylocta-3,6-dien-2-yl)-4-hydroxy-5-methylchromen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H24O3/c1-12(2)8-6-9-13(3)15(5)18-19(21)17-14(4)10-7-11-16(17)23-20(18)22/h7-11,15,21H,6H2,1-5H3 |
| InChI Key | MWUPCDHWZJCKQP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H24O3 |
| Molecular Weight | 312.40 g/mol |
| Exact Mass | 312.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 5.21 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9956 | 99.56% |
| Caco-2 | + | 0.9443 | 94.43% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7379 | 73.79% |
| OATP2B1 inhibitior | - | 0.5848 | 58.48% |
| OATP1B1 inhibitior | + | 0.8824 | 88.24% |
| OATP1B3 inhibitior | + | 0.9491 | 94.91% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9489 | 94.89% |
| P-glycoprotein inhibitior | + | 0.5748 | 57.48% |
| P-glycoprotein substrate | - | 0.8139 | 81.39% |
| CYP3A4 substrate | + | 0.5133 | 51.33% |
| CYP2C9 substrate | + | 0.7396 | 73.96% |
| CYP2D6 substrate | - | 0.8661 | 86.61% |
| CYP3A4 inhibition | - | 0.9281 | 92.81% |
| CYP2C9 inhibition | + | 0.6207 | 62.07% |
| CYP2C19 inhibition | + | 0.6851 | 68.51% |
| CYP2D6 inhibition | - | 0.8714 | 87.14% |
| CYP1A2 inhibition | + | 0.7333 | 73.33% |
| CYP2C8 inhibition | - | 0.8847 | 88.47% |
| CYP inhibitory promiscuity | + | 0.6911 | 69.11% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9613 | 96.13% |
| Carcinogenicity (trinary) | Non-required | 0.6107 | 61.07% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.7612 | 76.12% |
| Skin irritation | - | 0.6290 | 62.90% |
| Skin corrosion | - | 0.9584 | 95.84% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7306 | 73.06% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.7625 | 76.25% |
| skin sensitisation | - | 0.6211 | 62.11% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7514 | 75.14% |
| Acute Oral Toxicity (c) | III | 0.7229 | 72.29% |
| Estrogen receptor binding | + | 0.8669 | 86.69% |
| Androgen receptor binding | - | 0.5417 | 54.17% |
| Thyroid receptor binding | + | 0.6321 | 63.21% |
| Glucocorticoid receptor binding | + | 0.7809 | 78.09% |
| Aromatase binding | + | 0.7516 | 75.16% |
| PPAR gamma | + | 0.8735 | 87.35% |
| Honey bee toxicity | - | 0.9368 | 93.68% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9957 | 99.57% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.42% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.00% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.85% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.14% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.33% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.18% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.52% | 89.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 90.36% | 83.10% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.93% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.12% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.95% | 90.71% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.70% | 93.99% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.22% | 93.65% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.59% | 89.34% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.27% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162862375 |
| LOTUS | LTS0268491 |
| wikiData | Q105173807 |