alpha-Tocopherol succinate

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

Top

Internal ID	239f743f-0cc7-4a03-8a8a-77955e495f22
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Vitamin E compounds
IUPAC Name	4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI	InChI=1S/C33H54O5/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-20-33(8)21-19-28-27(7)31(25(5)26(6)32(28)38-33)37-30(36)18-17-29(34)35/h22-24H,9-21H2,1-8H3,(H,34,35)/t23-,24-,33-/m1/s1
InChI Key	IELOKBJPULMYRW-NJQVLOCASA-N
Popularity	6,281 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₃₃H₅₄O₅
Molecular Weight	530.80 g/mol
Exact Mass	530.39712482 g/mol
Topological Polar Surface Area (TPSA)	72.80 Å²
XlogP	10.20
Atomic LogP (AlogP)	8.90
H-Bond Acceptor	4
H-Bond Donor	1
Rotatable Bonds	16

Synonyms

Top

alpha-Tocopheryl succinate

alpha-tocopherol succinate

d-alpha-Tocopherol acid succinate

Covitol 1210

alpha-Tocopheryl acid succinate

(+)-alpha-Tocopheryl succinate

alpha-Vitamin E succinate

LU4B53JYVE

alpha-Tocopherol, succinate

alpha-Tocopherol hemisuccinate

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

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9886	98.86%
Caco-2	-	0.7093	70.93%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8651	86.51%
OATP2B1 inhibitior	-	0.5710	57.10%
OATP1B1 inhibitior	+	0.9240	92.40%
OATP1B3 inhibitior	+	0.8528	85.28%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.7322	73.22%
P-glycoprotein inhibitior	+	0.5916	59.16%
P-glycoprotein substrate	-	0.6223	62.23%
CYP3A4 substrate	+	0.6412	64.12%
CYP2C9 substrate	-	0.5856	58.56%
CYP2D6 substrate	-	0.8067	80.67%
CYP3A4 inhibition	-	0.6531	65.31%
CYP2C9 inhibition	-	0.8331	83.31%
CYP2C19 inhibition	-	0.8909	89.09%
CYP2D6 inhibition	-	0.9537	95.37%
CYP1A2 inhibition	-	0.7358	73.58%
CYP2C8 inhibition	-	0.6428	64.28%
CYP inhibitory promiscuity	-	0.9614	96.14%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.7799	77.99%
Eye corrosion	-	0.9927	99.27%
Eye irritation	-	0.8334	83.34%
Skin irritation	-	0.7213	72.13%
Skin corrosion	-	0.9500	95.00%
Ames mutagenesis	-	0.9500	95.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4579	45.79%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.5351	53.51%
skin sensitisation	-	0.8825	88.25%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.9156	91.56%
Acute Oral Toxicity (c)	IV	0.6233	62.33%
Estrogen receptor binding	+	0.8589	85.89%
Androgen receptor binding	+	0.8161	81.61%
Thyroid receptor binding	-	0.5659	56.59%
Glucocorticoid receptor binding	+	0.7049	70.49%
Aromatase binding	+	0.6465	64.65%
PPAR gamma	-	0.8546	85.46%
Honey bee toxicity	-	0.8734	87.34%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6555	65.55%
Fish aquatic toxicity	+	0.9938	99.38%

Targets

Top

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	96.19%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.69%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.19%	94.45%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	92.51%	89.05%
CHEMBL2581	P07339	Cathepsin D	91.72%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	90.59%	90.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.53%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.33%	96.47%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	88.06%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.92%	99.17%
CHEMBL3902	P09211	Glutathione S-transferase Pi	87.18%	93.81%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.62%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.48%	100.00%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	82.48%	92.26%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.98%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.48%	90.71%
CHEMBL5028	O14672	ADAM10	80.15%	97.50%

Plants that contains it

Top

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.