Plastochromenol-8
| Internal ID | b5e1bf47-d642-4bef-8726-0d690dd41342 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Vitamin E compounds > Tocotrienols |
| IUPAC Name | (2R)-2,7,8-trimethyl-2-[(3E,7E,11E,15E,19E,23E,27E)-4,8,12,16,20,24,28,32-octamethyltritriaconta-3,7,11,15,19,23,27,31-octaenyl]chromen-6-ol |
| SMILES (Canonical) | CC1=C(C=C2C=CC(OC2=C1C)(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)O |
| SMILES (Isomeric) | CC1=C(C=C2C=C[C@@](OC2=C1C)(C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O |
| InChI | InChI=1S/C53H80O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-37-53(12)38-36-50-39-51(54)48(10)49(11)52(50)55-53/h21,23,25,27,29,31,33,35-36,38-39,54H,13-20,22,24,26,28,30,32,34,37H2,1-12H3/b41-23+,42-25+,43-27+,44-29+,45-31+,46-33+,47-35+/t53-/m1/s1 |
| InChI Key | VLEOOTHUCLNEHY-HCCCIJMNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C53H80O2 |
| Molecular Weight | 749.20 g/mol |
| Exact Mass | 748.61583179 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 18.20 |
| Atomic LogP (AlogP) | 17.01 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 24 |
| Solanachromene |
| (R)-2,7,8-trimethyl-2-((3E,7E,11E,15E,19E,23E,27E)-4,8,12,16,20,24,28,32-octamethyltritriaconta-3,7,11,15,19,23,27,31-octaen-1-yl)-2H-chromen-6-ol |
| LMPR02020067 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | - | 0.8172 | 81.72% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6473 | 64.73% |
| OATP2B1 inhibitior | - | 0.5681 | 56.81% |
| OATP1B1 inhibitior | + | 0.7825 | 78.25% |
| OATP1B3 inhibitior | + | 0.9414 | 94.14% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9882 | 98.82% |
| P-glycoprotein inhibitior | + | 0.7894 | 78.94% |
| P-glycoprotein substrate | - | 0.7264 | 72.64% |
| CYP3A4 substrate | + | 0.6089 | 60.89% |
| CYP2C9 substrate | + | 0.5981 | 59.81% |
| CYP2D6 substrate | + | 0.4032 | 40.32% |
| CYP3A4 inhibition | - | 0.5814 | 58.14% |
| CYP2C9 inhibition | - | 0.8363 | 83.63% |
| CYP2C19 inhibition | - | 0.5666 | 56.66% |
| CYP2D6 inhibition | - | 0.8802 | 88.02% |
| CYP1A2 inhibition | - | 0.5608 | 56.08% |
| CYP2C8 inhibition | + | 0.5220 | 52.20% |
| CYP inhibitory promiscuity | + | 0.5194 | 51.94% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.7250 | 72.50% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9035 | 90.35% |
| Skin irritation | - | 0.7190 | 71.90% |
| Skin corrosion | - | 0.9554 | 95.54% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8529 | 85.29% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.5431 | 54.31% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7481 | 74.81% |
| Acute Oral Toxicity (c) | III | 0.7030 | 70.30% |
| Estrogen receptor binding | + | 0.8169 | 81.69% |
| Androgen receptor binding | + | 0.5298 | 52.98% |
| Thyroid receptor binding | - | 0.5370 | 53.70% |
| Glucocorticoid receptor binding | + | 0.7451 | 74.51% |
| Aromatase binding | - | 0.5236 | 52.36% |
| PPAR gamma | + | 0.6856 | 68.56% |
| Honey bee toxicity | - | 0.8727 | 87.27% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9887 | 98.87% |
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 | 99.12% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.68% | 94.73% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.80% | 92.08% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 91.20% | 83.57% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.55% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.46% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.67% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.08% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.32% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.26% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.41% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.03% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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