(+)-gamma-Tocopherol, O-acetyl-

Details

• Internal ID: 075096e3-8c4b-4c15-b285-11d8f42d2d6d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Vitamin E compounds
• IUPAC Name: [2,7,8-trimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate
• InChI: InChI=1S/C30H50O3/c1-21(2)12-9-13-22(3)14-10-15-23(4)16-11-18-30(8)19-17-27-20-28(32-26(7)31)24(5)25(6)29(27)33-30/h20-23H,9-19H2,1-8H3
• InChI Key: FOYKKGHVWRFIBD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O₃
• Molecular Weight: 458.70 g/mol
• Exact Mass: 458.37599545 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 10.40
• Atomic LogP (AlogP): 8.75
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 13

Synonyms

• FOYKKGHVWRFIBD-UHFFFAOYSA-N
• (+)-.gamma.-Tocopherol, O-acetyl-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9945	99.45%
Caco-2	+	0.5954	59.54%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7985	79.85%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9259	92.59%
OATP1B3 inhibitior	+	0.9538	95.38%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.7532	75.32%
P-glycoprotein inhibitior	+	0.6117	61.17%
P-glycoprotein substrate	-	0.5240	52.40%
CYP3A4 substrate	+	0.6447	64.47%
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	-	0.6104	61.04%
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	-	0.9091	90.91%
Skin irritation	-	0.7623	76.23%
Skin corrosion	-	0.9662	96.62%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7512	75.12%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.5726	57.26%
skin sensitisation	-	0.8160	81.60%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.8687	86.87%
Acute Oral Toxicity (c)	IV	0.6347	63.47%
Estrogen receptor binding	+	0.8013	80.13%
Androgen receptor binding	+	0.7524	75.24%
Thyroid receptor binding	+	0.5149	51.49%
Glucocorticoid receptor binding	+	0.6622	66.22%
Aromatase binding	+	0.6838	68.38%
PPAR gamma	-	0.5443	54.43%
Honey bee toxicity	-	0.8603	86.03%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5355	53.55%
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	96.78%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.62%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.20%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.35%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.95%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.92%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.56%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.04%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	87.95%	94.73%
CHEMBL2413	P32246	C-C chemokine receptor type 1	86.71%	89.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.07%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.88%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.06%	96.95%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.95%	89.05%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.88%	95.89%
CHEMBL3902	P09211	Glutathione S-transferase Pi	82.25%	93.81%

Plants that contains it

• Eriocaulon buergerianum

Cross-Links

• PubChem: 9868803
• LOTUS: LTS0012642
• wikiData: Q104999036