Dl-alpha-tocopherol acetate

Details

• Internal ID: 5414688d-7b49-46fe-8764-9ec945e27548
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Vitamin E compounds
• IUPAC Name: [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate
• InChI: InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3
• InChI Key: ZAKOWWREFLAJOT-UHFFFAOYSA-N
• Popularity: 560 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₂O₃
• Molecular Weight: 472.70 g/mol
• Exact Mass: 472.39164552 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 10.80
• Atomic LogP (AlogP): 9.06
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 13

Synonyms

• 7695-91-2
• alpha-tochopheryl acetate
• Tocopheryl acetate
• all-rac-alpha-Tocopheryl acetate
• E-vicotrat
• 52225-20-4
• DL-alpha tocopheryl acetate
• Syntopherol acetate
• 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)chroman-6-yl acetate
• Fertilvit
• DL-alpha-Tocopheryl acetate
• Rovimix E 50SD
• (+-)-alpha-Tocopherol acetate
• dl-Vitamin E acetate
• Tokoferol-d6 Acetate
• WR1WPI7EW8
• Vitamin E acetate dl-form
• d,l-alpha-Tocopheryl acetate
• Juvela
• Alpha-tocopherol acetate, dl-
• dl-.alpha.-Tocopherol acetate
• [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate
• d-Vitamin E acetate
• Ephynal
• D-.alpha.-Tocopheryl acetate
• ( inverted exclamation markA)-|A-Tocopherol acetate
• alpha-Tocopherol acetate, all rac
• Vectan (TN)
• (R)-rel-2,5,7,8-Tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)chroman-6-yl acetate
• 2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-6-yl acetate
• SMR000857224
• O-Acetyl-alpha-tocopherol
• .alpha.-Tocopheryl acetate
• SR-05000001545
• D-.alpha.-Tocopherol acetate
• (+)-.alpha.-Tocopherol acetate
• (+)-.alpha.-Tocopheryl acetate
• Eusovit
• Vectan
• MFCD00072042
• (R,R,R)-.alpha.-Tocopheryl acetate
• OptoVit E
• SynAC
• (2R,4'R,8'R)-alpha-Tocopherol acetate
• all-rac-alpha-Tocopheryl acetate; all-rac-2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl acetate
• a-tocopherol acetate
• Rovimix E 50
• (2R,4'R,8'R)-.alpha.-Tocopheryl acetate
• dl-a-tocopherol acetate
• Spectrum_000257
• alpha -tocopherol acetate
• alpha -tocopheryl acetate
• Spectrum2_000743
• Spectrum3_001339
• Spectrum4_001814
• Spectrum5_000547
• UNII-WR1WPI7EW8
• D-alpha -tocopherol acetate
• D-alpha -tocopheryl acetate
• Acetic acid alpha-tocopherol
• Tocopherol acetate (JP15)
• BSPBio_003097
• KBioGR_002452
• KBioSS_000737
• SPECTRUM310040
• Tocopheryl Acetate, dl-Alpha
• MLS001333081
• MLS001333082
• Alpha-tocopheryl acetate, dl-
• DivK1c_000803
• dl-.alpha.-Tocopheryl acetate
• SPBio_000726
• DL- alpha -Tocopherol acetate
• (+)-alpha -tocopherol acetate
• (+)-alpha -tocopheryl acetate
• all-rac-alfa-tocopheryl acetate
• CCRIS 6054
• CHEMBL247481
• SCHEMBL1007153
• Tocopheryl acetate, dl-.alpha.
• (+/-)-alpha-tocopherol acetate
• .alpha.-tocopherol acetate, dl-
• .alpha.-tocopheryl acetate, dl-
• HMS502I05
• HY-B1278B
• KBio1_000803
• KBio2_000737
• KBio2_003305
• KBio2_005873
• KBio3_002317
• DTXSID20859032
• 2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-6-yl acetate #
• CHEBI:182695
• NINDS_000803
• ZAKOWWREFLAJOT-UHFFFAOYSA-N
• HMS1923I05
• HMS2091C13
• HMS2233A03
• HMS3373K10
• Pharmakon1600-00310040
• [2R-[2R*(4R,8R*)]]-3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-ol acetate
• 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)-, acetate, (2R)-rel-
• EINECS 257-757-7
• CCG-40138
• HSCI1_000393
• NSC755840
• AKOS015896288
• SDCCGMLS-0066580.P001
• IDI1_000803
• NCGC00095255-01
• NCGC00095255-02
• NCGC00095255-03
• NCGC00095255-05
• NCGC00095255-06
• LS-15321
• SY057051
• SBI-0051262.P003
• DL-.ALPHA.-TOCOPHEROL ACETATE [MI]
• J262.912G
• TOCOPHERYL ACETATE,DL-ALPHA [VANDF]
• CS-0136499
• DL-ALPHA TOCOPHERYL ACETATE [WHO-DD]
• FT-0624407
• FT-0625431
• FT-0675260
• T0252
• .ALPHA.-TOCOPHEROL ACETATE, DL- [II]
• .ALPHA.-TOCOPHEROL ACETATE, ALL-RACEMIC
• ALL-RAC-ALPHA-TOCOPHERYL ACETATE [FCC]
• E81691
• AB00051899_06
• .ALPHA.-TOCOPHEROL ACETATE, DL-, DL-, DL-
• SR-05000001545-1
• SR-05000001545-4
• Q27292783
• vitamin E acetate, (2R-(2R*(4R*,8R*)))-isomer
• vitamin E acetate, ((2R*(4R*,8R*))-(+-))-isomer
• 3FA20801-746B-4265-AD7D-988D692C04CF
• (R)-rel-2,5,7,8-Tetramethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)chroman-6-ylacetate
• (2R*(4R*,8R*))-(1)-3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-benzopyran-6-yl acetate
• 2H-1-BENZOPYRAN-6-OL, 3,4-DIHYDRO-2,5,7,8-TETRAMETHYL-2-((4R,8R)-4,8,12-TRIMETHYLTRIDECYL)-, 6-ACETATE, (2R)-REL-
• 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, acetate,(2R*(4R*,8R*))-(+-)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9945	99.45%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7985	79.85%
OATP2B1 inhibitior	-	0.8592	85.92%
OATP1B1 inhibitior	+	0.9465	94.65%
OATP1B3 inhibitior	+	0.9538	95.38%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.7013	70.13%
P-glycoprotein inhibitior	-	0.5061	50.61%
P-glycoprotein substrate	-	0.6582	65.82%
CYP3A4 substrate	+	0.6322	63.22%
CYP2C9 substrate	-	0.7816	78.16%
CYP2D6 substrate	-	0.7502	75.02%
CYP3A4 inhibition	-	0.8527	85.27%
CYP2C9 inhibition	-	0.6844	68.44%
CYP2C19 inhibition	-	0.5752	57.52%
CYP2D6 inhibition	-	0.9106	91.06%
CYP1A2 inhibition	-	0.7411	74.11%
CYP2C8 inhibition	-	0.7099	70.99%
CYP inhibitory promiscuity	-	0.8053	80.53%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.7227	72.27%
Eye corrosion	-	0.9871	98.71%
Eye irritation	-	0.8115	81.15%
Skin irritation	-	0.7623	76.23%
Skin corrosion	-	0.9662	96.62%
Ames mutagenesis	-	0.9200	92.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6513	65.13%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.5900	59.00%
skin sensitisation	-	0.8160	81.60%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.7877	78.77%
Acute Oral Toxicity (c)	IV	0.6347	63.47%
Estrogen receptor binding	+	0.7887	78.87%
Androgen receptor binding	+	0.7796	77.96%
Thyroid receptor binding	-	0.5154	51.54%
Glucocorticoid receptor binding	+	0.6235	62.35%
Aromatase binding	+	0.6318	63.18%
PPAR gamma	-	0.5796	57.96%
Honey bee toxicity	-	0.8612	86.12%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5455	54.55%
Fish aquatic toxicity	+	0.9942	99.42%

Targets

Proven Targets:

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	96.90%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.22%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.30%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.86%	98.95%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	90.33%	98.75%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.14%	93.56%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	87.76%	89.05%
CHEMBL3902	P09211	Glutathione S-transferase Pi	87.23%	93.81%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.76%	96.47%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.33%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	81.83%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.47%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.07%	99.17%

Plants that contains it

• Myriactis humilis
• Senegalia catechu

Cross-Links

• PubChem: 2117
• LOTUS: LTS0163431
• wikiData: Q27292783