(2R)-2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol

Details

• Internal ID: 3b1cc39e-5dc3-4eb0-ab5c-06523cc7b4c4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Vitamin E compounds > Tocopherols
• IUPAC Name: (2R)-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
• SMILES (Canonical): CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C
• SMILES (Isomeric): CC1=C(C2=C(CC[C@@](O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C
• InChI: InChI=1S/C29H50O2/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/h20-22,30H,9-19H2,1-8H3/t21?,22?,29-/m1/s1
• InChI Key: GVJHHUAWPYXKBD-UQIPPQJZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₅₀O₂
• Molecular Weight: 430.70 g/mol
• Exact Mass: 430.381080833 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 10.70

Synonyms

• (2R)-2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol
• (+)-alpha-Tocopherol; D-alpha-Tocopherol
• rel-(+)-alpha-Tocopherol; rel-D-alpha-Tocopherol
• SCHEMBL8408151
• HMS3371A04

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL3902	P09211	Glutathione S-transferase Pi	500 nM	IC50	via Super-PRED
CHEMBL1293235	P02545	Prelamin-A/C	112.2 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.47%	91.11%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	90.41%	95.34%
CHEMBL2581	P07339	Cathepsin D	89.84%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.69%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.05%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.41%	90.71%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	85.52%	89.05%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.71%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.80%	95.56%
CHEMBL2996	Q05655	Protein kinase C delta	82.51%	97.79%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	81.42%	91.79%

Plants that contains it

• Capsicum annuum
• Jacobaea alpina subsp. samnitum
• Silybum marianum

Cross-Links

• PubChem: 12359166
• LOTUS: LTS0118303
• wikiData: Q104251574