(2R)-6-methoxy-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromene
| Internal ID | ba93a83e-4d2d-4799-8b68-e5d15c485915 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Vitamin E compounds |
| IUPAC Name | (2R)-6-methoxy-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H44O2/c1-21(2)12-9-13-22(3)14-10-15-23(4)16-11-18-29(7)19-17-26-20-27(30-8)24(5)25(6)28(26)31-29/h12,14,16,20H,9-11,13,15,17-19H2,1-8H3/b22-14+,23-16+/t29-/m1/s1 |
| InChI Key | KGMRWPGSRWJUKG-NSSGLZPOSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C29H44O2 |
| Molecular Weight | 424.70 g/mol |
| Exact Mass | 424.334130642 g/mol |
| Topological Polar Surface Area (TPSA) | 18.50 Ų |
| XlogP | 9.30 |
| Atomic LogP (AlogP) | 8.60 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of (2R)-6-methoxy-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromene](https://plantaedb.com/storage/docs/compounds/2023/11/15715c60-8304-11ee-b255-8d71f0b2494b.jpg "2D Structure of (2R)-6-methoxy-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9962 | 99.62% |
| Caco-2 | + | 0.7215 | 72.15% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6961 | 69.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8800 | 88.00% |
| OATP1B3 inhibitior | + | 0.9403 | 94.03% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9500 | 95.00% |
| P-glycoprotein inhibitior | + | 0.8727 | 87.27% |
| P-glycoprotein substrate | - | 0.7136 | 71.36% |
| CYP3A4 substrate | + | 0.6466 | 64.66% |
| CYP2C9 substrate | - | 0.6025 | 60.25% |
| CYP2D6 substrate | + | 0.5138 | 51.38% |
| CYP3A4 inhibition | - | 0.5965 | 59.65% |
| CYP2C9 inhibition | - | 0.7616 | 76.16% |
| CYP2C19 inhibition | + | 0.6744 | 67.44% |
| CYP2D6 inhibition | - | 0.8380 | 83.80% |
| CYP1A2 inhibition | - | 0.5125 | 51.25% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | + | 0.6358 | 63.58% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.7014 | 70.14% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.8820 | 88.20% |
| Skin irritation | - | 0.7672 | 76.72% |
| Skin corrosion | - | 0.9690 | 96.90% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9340 | 93.40% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5351 | 53.51% |
| skin sensitisation | - | 0.6429 | 64.29% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8223 | 82.23% |
| Acute Oral Toxicity (c) | III | 0.6214 | 62.14% |
| Estrogen receptor binding | + | 0.6782 | 67.82% |
| Androgen receptor binding | + | 0.5754 | 57.54% |
| Thyroid receptor binding | + | 0.6813 | 68.13% |
| Glucocorticoid receptor binding | + | 0.7679 | 76.79% |
| Aromatase binding | + | 0.6884 | 68.84% |
| PPAR gamma | + | 0.7762 | 77.62% |
| Honey bee toxicity | - | 0.7953 | 79.53% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9857 | 98.57% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.55% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.11% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.85% | 94.45% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.13% | 92.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.95% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.20% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.10% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.62% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.28% | 91.07% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.43% | 92.94% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.17% | 94.73% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.02% | 89.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.78% | 94.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.37% | 82.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.11% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.45% | 89.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 46230366 |
| LOTUS | LTS0179864 |
| wikiData | Q105140846 |