alpha-Tocomonoenol
| Internal ID | c3115380-197b-4229-a3ad-8ccd186afd8b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Vitamin E compounds |
| IUPAC Name | 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridec-11-enyl)-3,4-dihydrochromen-6-ol |
| SMILES (Canonical) | CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCC=C(C)C)C(=C1O)C)C |
| SMILES (Isomeric) | CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCC=C(C)C)C(=C1O)C)C |
| InChI | InChI=1S/C29H48O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,21-22,30H,9-11,13-19H2,1-8H3 |
| InChI Key | ZYCUYLKDCYFZAS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H48O2 |
| Molecular Weight | 428.70 g/mol |
| Exact Mass | 428.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 10.20 |
| Atomic LogP (AlogP) | 8.76 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| SCHEMBL2555808 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9939 | 99.39% |
| Caco-2 | + | 0.6309 | 63.09% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6797 | 67.97% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.9032 | 90.32% |
| OATP1B3 inhibitior | + | 0.9495 | 94.95% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.8316 | 83.16% |
| P-glycoprotein inhibitior | - | 0.6433 | 64.33% |
| P-glycoprotein substrate | - | 0.6275 | 62.75% |
| CYP3A4 substrate | + | 0.6356 | 63.56% |
| CYP2C9 substrate | - | 0.6036 | 60.36% |
| CYP2D6 substrate | + | 0.4888 | 48.88% |
| CYP3A4 inhibition | - | 0.6009 | 60.09% |
| CYP2C9 inhibition | - | 0.8057 | 80.57% |
| CYP2C19 inhibition | - | 0.5186 | 51.86% |
| CYP2D6 inhibition | - | 0.8749 | 87.49% |
| CYP1A2 inhibition | - | 0.5797 | 57.97% |
| CYP2C8 inhibition | - | 0.6596 | 65.96% |
| CYP inhibitory promiscuity | + | 0.5983 | 59.83% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.7218 | 72.18% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.8626 | 86.26% |
| Skin irritation | - | 0.6906 | 69.06% |
| Skin corrosion | - | 0.9423 | 94.23% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7294 | 72.94% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.7745 | 77.45% |
| skin sensitisation | - | 0.6207 | 62.07% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.8436 | 84.36% |
| Acute Oral Toxicity (c) | III | 0.7055 | 70.55% |
| Estrogen receptor binding | + | 0.8123 | 81.23% |
| Androgen receptor binding | + | 0.7147 | 71.47% |
| Thyroid receptor binding | + | 0.7327 | 73.27% |
| Glucocorticoid receptor binding | + | 0.7465 | 74.65% |
| Aromatase binding | + | 0.7582 | 75.82% |
| PPAR gamma | + | 0.7306 | 73.06% |
| Honey bee toxicity | - | 0.9043 | 90.43% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9900 | 99.00% |
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 | 98.95% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.68% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.37% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.96% | 94.75% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 88.16% | 93.81% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.13% | 93.56% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 87.01% | 85.30% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 86.04% | 95.34% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.69% | 89.05% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.16% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.92% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.89% | 94.73% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.19% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.18% | 95.56% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.05% | 88.56% |
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 | 49869866 |
| LOTUS | LTS0181407 |
| wikiData | Q105386002 |