Gamma-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	3d570bc6-3426-4a83-93dd-fa2422f8668e
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Vitamin E compounds > Tocotrienols
IUPAC Name	(2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI	InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1
InChI Key	OTXNTMVVOOBZCV-WAZJVIJMSA-N
Popularity	27 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₈H₄₂O₂
Molecular Weight	410.60 g/mol
Exact Mass	410.318480578 g/mol
Topological Polar Surface Area (TPSA)	29.50 Å²
XlogP	8.90
Atomic LogP (AlogP)	8.29
H-Bond Acceptor	2
H-Bond Donor	1
Rotatable Bonds	9

Synonyms

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14101-61-2

185QAE24TR

J13.903C

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

CHEBI:33277

DTXSID101019984

2H-1-Benzopyran-6-ol, 3,4-dihydro-2,7,8-trimethyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-, (R-(E,E))-

2H-1-BENZOPYRAN-6-OL, 3,4-DIHYDRO-2,7,8-TRIMETHYL-2-((3E,7E)-4,8,12-TRIMETHYL-3,7,11-TRIDECATRIEN-1-YL)-, (2R)-

2H-1-Benzopyran-6-ol, 3,4-dihydro-2,7,8-trimethyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-, [R-(E,E)]-

2R,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-chromen-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	+	0.6894	68.94%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6797	67.97%
OATP2B1 inhibitior	-	0.8605	86.05%
OATP1B1 inhibitior	+	0.8684	86.84%
OATP1B3 inhibitior	+	0.9495	94.95%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9111	91.11%
P-glycoprotein inhibitior	+	0.7462	74.62%
P-glycoprotein substrate	-	0.7958	79.58%
CYP3A4 substrate	+	0.6183	61.83%
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	-	0.5835	58.35%
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	-	0.8677	86.77%
Skin irritation	-	0.6906	69.06%
Skin corrosion	-	0.9423	94.23%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9030	90.30%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5601	56.01%
skin sensitisation	-	0.6207	62.07%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.7828	78.28%
Acute Oral Toxicity (c)	III	0.7055	70.55%
Estrogen receptor binding	+	0.7663	76.63%
Androgen receptor binding	+	0.6052	60.52%
Thyroid receptor binding	+	0.7301	73.01%
Glucocorticoid receptor binding	+	0.6834	68.34%
Aromatase binding	+	0.7583	75.83%
PPAR gamma	+	0.8108	81.08%
Honey bee toxicity	-	0.8682	86.82%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6500	65.00%
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%
CHEMBL3401	O75469	Pregnane X receptor	94.19%	94.73%
CHEMBL2581	P07339	Cathepsin D	91.62%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.32%	94.45%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.80%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.91%	96.09%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	86.91%	91.79%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.79%	86.33%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.61%	93.40%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.60%	95.56%
CHEMBL233	P35372	Mu opioid receptor	81.72%	97.93%
CHEMBL1937	Q92769	Histone deacetylase 2	81.43%	94.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.26%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.75%	90.71%

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.

Amaranthus cruentus

Cinnamosma macrocarpa