DL-alpha-Tocopherol

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	96753c37-e97a-436b-91f8-26be3d47508e
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Vitamin E compounds > Tocopherols
IUPAC Name	2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
SMILES (Canonical)	CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C
SMILES (Isomeric)	CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C
InChI	InChI=1S/C29H50O2/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/h20-22,30H,9-19H2,1-8H3
InChI Key	GVJHHUAWPYXKBD-UHFFFAOYSA-N
Popularity	38,144 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₉H₅₀O₂
Molecular Weight	430.70 g/mol
Exact Mass	430.381080833 g/mol
Topological Polar Surface Area (TPSA)	29.50 Å²
XlogP	10.70
Atomic LogP (AlogP)	8.84
H-Bond Acceptor	2
H-Bond Donor	1
Rotatable Bonds	12

Synonyms

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10191-41-0

alpha-tochopherol

Ephanyl

Tocopheroxy radical

TOCOPHEROL

alpha-Tocopherol, DL-

all-rac-alpha-Tocopherol

113085-06-6

Tocopheroxyl radical

DL-alpha tocopherol

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9915	99.15%
Caco-2	+	0.6038	60.38%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7187	71.87%
OATP2B1 inhibitior	-	0.8561	85.61%
OATP1B1 inhibitior	+	0.9414	94.14%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.6681	66.81%
P-glycoprotein inhibitior	-	0.9166	91.66%
P-glycoprotein substrate	-	0.6439	64.39%
CYP3A4 substrate	+	0.6131	61.31%
CYP2C9 substrate	-	0.5955	59.55%
CYP2D6 substrate	+	0.5342	53.42%
CYP3A4 inhibition	-	0.8309	83.09%
CYP2C9 inhibition	-	0.9071	90.71%
CYP2C19 inhibition	-	0.9026	90.26%
CYP2D6 inhibition	-	0.9231	92.31%
CYP1A2 inhibition	-	0.8122	81.22%
CYP2C8 inhibition	-	0.6519	65.19%
CYP inhibitory promiscuity	-	0.7762	77.62%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.7474	74.74%
Eye corrosion	-	0.9814	98.14%
Eye irritation	-	0.8527	85.27%
Skin irritation	-	0.7350	73.50%
Skin corrosion	-	0.9249	92.49%
Ames mutagenesis	-	0.9600	96.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6483	64.83%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.8101	81.01%
skin sensitisation	-	0.7470	74.70%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.9150	91.50%
Acute Oral Toxicity (c)	III	0.7164	71.64%
Estrogen receptor binding	+	0.7220	72.20%
Androgen receptor binding	+	0.7323	73.23%
Thyroid receptor binding	+	0.6468	64.68%
Glucocorticoid receptor binding	+	0.6333	63.33%
Aromatase binding	+	0.6853	68.53%
PPAR gamma	+	0.6346	63.46%
Honey bee toxicity	-	0.9466	94.66%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9671	96.71%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL3902	P09211	Glutathione S-transferase Pi	500 nM	IC50	via Super-PRED
CHEMBL1293224	P10636	Microtubule-associated protein tau	5011.9 nM	Potency	via CMAUP
CHEMBL1293235	P02545	Prelamin-A/C	112.2 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.47%	91.11%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	90.41%	95.34%
CHEMBL2581	P07339	Cathepsin D	89.84%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.69%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.05%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.41%	90.71%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	85.52%	89.05%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.71%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.80%	95.56%
CHEMBL2996	Q05655	Protein kinase C delta	82.51%	97.79%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	81.42%	91.79%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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Antidesma montanum var. montanum