PlantaeDB Logo
Login Sign-up

Dl-alpha-tocopherol acetate

Table of Contents

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 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
SMILES (Canonical)
SMILES (Isomeric)
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

Top
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

Top
52225-20-4
all-rac-alpha-Tocopheryl acetate
(+-)-alpha-Tocopherol acetate
WR1WPI7EW8
Alpha-tocopherol acetate, dl-
[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate
Tocopheryl Acetate, dl-Alpha
Alpha-tocopheryl acetate, dl-
J262.912G
(2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl) acetate
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of Dl-alpha-tocopherol acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
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

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 96.90% 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

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.
Myriactis humilis
Senegalia catechu

Cross-Links

Top
PubChem 2117
LOTUS LTS0163431
wikiData Q27292783