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

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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)
SMILES (Isomeric)
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	140 references in papers

Physical and Chemical Properties

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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

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(R)-alpha-Tocotrienol

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

1721-51-3

(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]chroman-6-ol

B6LXL1832Y

CHEBI:33270

Tocotrienol, alpha

(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol

DTXSID901019976

(2R)-2,5,7,8-Tetramethyl-2-((3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl)chroman-6-ol

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	+	0.9939	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

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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	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

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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.