alpha-Tocopherol
IUPAC name: 3,4-dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-, (2R)-2H-1-Benzopyran-6-ol
CAS Number: 59-02-9
Class: Vitamin
Mushrooms contain this compound
9 mushrooms
| MushID | Thai name | Common name | Scientific name | Family |
|---|---|---|---|---|
| 22 | เห็ดตับเต่าขนมปังกะโหลก | Penny bun | Boletus edulis Bull. ex Fr. | Boletaceae |
| 3 | เห็ดแครง | Spit gills | Schizophyllum commune Fr. | Schizophyllaceae |
| 5 | เห็ดนางรมขาว | Oyster mushroom | Pleurotus ostreatus (Jacq.ex.Fr) Kummer | Pleurotaceae |
| 6 | เห็ดนางฟ้า | Lung Oyster | Pleurotus sajor-caju (Fr.) Sing | Pleurotaceae |
| 20 | เห็ดกระดุม | button mushroom | Agaricus bisporus | Agaricaceae |
| 30 | เห็ดมันปู | Chanterelle | Cantharellus cibarius Fr. | Cantharellaceae |
| 36 | เห็ดหน้าม่วง | Charcoal burner | Russula cyanoxantha (Schaeff.) Fr. | Russulaceae |
| 37 | เห็ดหล่มขาว | milk-white russula | Russula delica Fr. | Russulaceae |
| 39 | เห็ดระโงกแดงอมส้ม | Caesar'mushroom | Amanita caesarea (Fr.) Schw | Amanitaceae |
3D Structure
2D Structure
Compound Properties
SMILES
C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)O)C)CCC[C@@H](CCCC(C)C)CPhysicochemical Properties
| Formula | C29H50O2 |
| Molecular wieght(g/mol) | 430.71 |
| Num. of Heavy atoms | 31 |
| Num. of Aromatic Heavy atoms | 6 |
| Fraction Csp3 | 0.79 |
| Num. of Rotatable bonds | 12 |
| Num. of H-bond acceptors | 2 |
| Num. of H-bonds donors | 1 |
| Molar Refractivity | 139.27 |
| TPSA (square Angstrom) | 29.46 |
Lipophilicity
| iLOGP | 6.04 |
| XLOGP3 | 10.70 |
| WLOGP | 8.84 |
| MLOGP | 6.14 |
| Silicos-IT LOGP | 9.75 |
| Consensus LOGP | 8.29 |
Water Solubility
| ESOL | |||||||
|---|---|---|---|---|---|---|---|
| LogS | -8.60 | Solubility(mg/ml) | 1.08E-06 | Solubility(mol/l) | 2.50E-09 | Class | Poorly soluble |
| Ali | |||||||
| LogS | -11.27 | Solubility(mg/ml) | 2.30E-09 | Solubility(mol/l) | 5.33E-12 | Class | Insoluble |
| Silicos-IT | |||||||
| LogS | -9.16 | Solubility(mg/ml) | 2.97E-07 | Solubility(mol/l) | 6.89E-10 | Class | Poorly soluble |
Pharmacokinetics
| GI absorbtion | Low |
| BBB permeant | No |
| Pgp substrate | Yes |
| CYP1A2 inhibitor | No |
| CYP2C19 inhibitor | No |
| CYP2C9 inhibitor | No |
| CYP2D6 inhibitor | No |
| CYP3A4 inhibitor | No |
| Log Kp (skin permeation) (cm/s) | -1.33 |
Druglikeness
| Lipinski Num. violations | 1 |
| Ghose Num. violations | 3 |
| Veber Num. violations | 1 |
| Egan Num. violations | 1 |
| Muegge Num. violations | 1 |
| Bioavailability Score | 0.55 |
Medicinal Chemistry
| PAINS Num. of alerts | 0 |
| Brenk Num. of alerts | 0 |
| Leadlikeness Num. of violations | 3 |
| Synthetic Accessibility | 5.17 |
Biological Activity
| Biological Activity | JID |
|---|---|
| Antimicrobial | 26 |
| Antioxidant | 26 |
| Antioxidant | 40 |
| Immunostimulating | 21 |
| Antioxidant | 25 |
| Antiviral | 28 |