alpha-Tocotrienol

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	6baec506-36c8-40fa-95df-106914b60682
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Vitamin E compounds > Tocotrienols
IUPAC Name	(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol
SMILES (Canonical)	CC1=C(C2=C(CCC(O2)(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(=C1O)C)C
SMILES (Isomeric)	CC1=C(C2=C(CC[C@@](O2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C(=C1O)C)C
InChI	InChI=1S/C29H44O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,14,16,30H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m1/s1
InChI Key	RZFHLOLGZPDCHJ-XZXLULOTSA-N
Popularity	127 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₂₉H₄₄O₂
Molecular Weight	424.70 g/mol
Exact Mass	424.334130642 g/mol
Topological Polar Surface Area (TPSA)	29.50 Å²
XlogP	9.30
Atomic LogP (AlogP)	8.60
H-Bond Acceptor	2
H-Bond Donor	1
Rotatable Bonds	9

Synonyms

Top

58864-81-6

D-alpha-Tocotrienol

zeta1-Tocopherol

(R)-alpha-Tocotrienol

D-|A-Tocotrienol

(2R,3'E,7'E)-alpha-Tocotrienol

Tocotrienol, alpha

1721-51-3

alpha-Tocotrienol [MI]

UNII-B6LXL1832Y

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	+	0.9939	99.39%
Caco-2	+	0.6424	64.24%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6797	67.97%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8713	87.13%
OATP1B3 inhibitior	+	0.9495	94.95%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9072	90.72%
P-glycoprotein inhibitior	+	0.6396	63.96%
P-glycoprotein substrate	-	0.8021	80.21%
CYP3A4 substrate	+	0.6387	63.87%
CYP2C9 substrate	-	0.6075	60.75%
CYP2D6 substrate	+	0.5000	50.00%
CYP3A4 inhibition	-	0.6009	60.09%
CYP2C9 inhibition	-	0.8057	80.57%
CYP2C19 inhibition	-	0.5186	51.86%
CYP2D6 inhibition	-	0.8749	87.49%
CYP1A2 inhibition	-	0.5797	57.97%
CYP2C8 inhibition	+	0.4502	45.02%
CYP inhibitory promiscuity	+	0.5983	59.83%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.7218	72.18%
Eye corrosion	-	0.9919	99.19%
Eye irritation	-	0.7721	77.21%
Skin irritation	-	0.6906	69.06%
Skin corrosion	-	0.9423	94.23%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8644	86.44%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.7101	71.01%
skin sensitisation	-	0.6207	62.07%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.7242	72.42%
Acute Oral Toxicity (c)	III	0.7055	70.55%
Estrogen receptor binding	+	0.7347	73.47%
Androgen receptor binding	+	0.6634	66.34%
Thyroid receptor binding	+	0.7143	71.43%
Glucocorticoid receptor binding	+	0.6818	68.18%
Aromatase binding	+	0.7527	75.27%
PPAR gamma	+	0.7851	78.51%
Honey bee toxicity	-	0.8747	87.47%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9900	99.00%

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	98.91%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.13%	94.45%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	88.24%	92.08%
CHEMBL2581	P07339	Cathepsin D	86.79%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	86.02%	94.73%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	83.60%	91.79%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.29%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.61%	95.56%

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.