Vitamin e 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

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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)	CC1=C(C(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OC(=O)CCC(=O)O)C
SMILES (Isomeric)	CC1=C(C(=C(C2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)OC(=O)CCC(=O)O)C
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	5,997 references in papers

Physical and Chemical Properties

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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

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4345-03-3

alpha-Tocopheryl succinate

D-alpha-Tocopherol succinate

alpha-tocopherol succinate

tocopherol succinate

D-ALPHA-TOCOPHERYL SUCCINATE

Vitamin E hemisuccinate

Vitamine E succinate

Alpha-tocopherol succinate, d-

d-alpha-Tocopherol acid succinate

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	+	0.9886	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

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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

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