13-(6-Hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyltrideca-2,10-dien-5-one
| Internal ID | a0aeef15-0c43-4132-a63f-346a8fe30bcf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Vitamin E compounds |
| IUPAC Name | 13-(6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl)-2,6,10-trimethyltrideca-2,10-dien-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H40O3/c1-19(2)12-13-25(29)21(4)11-7-9-20(3)10-8-15-27(6)16-14-23-18-24(28)17-22(5)26(23)30-27/h10,12,17-18,21,28H,7-9,11,13-16H2,1-6H3 |
| InChI Key | RYPIDQSBZKCZIV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H40O3 |
| Molecular Weight | 412.60 g/mol |
| Exact Mass | 412.29774513 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 7.50 |
| Atomic LogP (AlogP) | 7.24 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9952 | 99.52% |
| Caco-2 | + | 0.6996 | 69.96% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7752 | 77.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8433 | 84.33% |
| OATP1B3 inhibitior | + | 0.9624 | 96.24% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9056 | 90.56% |
| P-glycoprotein inhibitior | + | 0.7867 | 78.67% |
| P-glycoprotein substrate | - | 0.5782 | 57.82% |
| CYP3A4 substrate | + | 0.6932 | 69.32% |
| CYP2C9 substrate | - | 0.5680 | 56.80% |
| CYP2D6 substrate | + | 0.3737 | 37.37% |
| CYP3A4 inhibition | - | 0.6464 | 64.64% |
| CYP2C9 inhibition | - | 0.6662 | 66.62% |
| CYP2C19 inhibition | + | 0.5717 | 57.17% |
| CYP2D6 inhibition | - | 0.8254 | 82.54% |
| CYP1A2 inhibition | - | 0.5228 | 52.28% |
| CYP2C8 inhibition | + | 0.5870 | 58.70% |
| CYP inhibitory promiscuity | - | 0.5251 | 52.51% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.7130 | 71.30% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | - | 0.9164 | 91.64% |
| Skin irritation | - | 0.6905 | 69.05% |
| Skin corrosion | - | 0.9540 | 95.40% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8649 | 86.49% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5851 | 58.51% |
| skin sensitisation | - | 0.6569 | 65.69% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7348 | 73.48% |
| Acute Oral Toxicity (c) | III | 0.7136 | 71.36% |
| Estrogen receptor binding | + | 0.7473 | 74.73% |
| Androgen receptor binding | + | 0.6881 | 68.81% |
| Thyroid receptor binding | + | 0.6567 | 65.67% |
| Glucocorticoid receptor binding | + | 0.6827 | 68.27% |
| Aromatase binding | + | 0.6103 | 61.03% |
| PPAR gamma | + | 0.6949 | 69.49% |
| Honey bee toxicity | - | 0.8383 | 83.83% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9916 | 99.16% |
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 | 99.30% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.87% | 94.73% |
| CHEMBL236 | P41143 | Delta opioid receptor | 96.80% | 99.35% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.46% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.93% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.31% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.50% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.39% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.65% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.33% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.05% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.35% | 95.89% |
| CHEMBL233 | P35372 | Mu opioid receptor | 86.45% | 97.93% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.91% | 96.47% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 85.76% | 85.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.12% | 93.18% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.08% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.67% | 89.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.64% | 89.05% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.33% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.68% | 91.19% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.36% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74317909 |
| LOTUS | LTS0185635 |
| wikiData | Q105247793 |