(2S)-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chromen-6-ol

Details

• Internal ID: a4e49bcc-0b46-416a-8697-e305ef2c3ee2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Vitamin E compounds > Tocopherols
• IUPAC Name: (2S)-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chromen-6-ol
• SMILES (Canonical): CC1=C(C=C2C=CC(OC2=C1C)(C)CCCC(C)CCCC(C)CCCC(C)C)O
• SMILES (Isomeric): CC1=C(C=C2C=C[C@](OC2=C1C)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O
• InChI: InChI=1S/C28H46O2/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/h16,18-22,29H,8-15,17H2,1-7H3/t21-,22-,28+/m1/s1
• InChI Key: BIXWVSLNTIFDQN-XJGOYTCSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₆O₂
• Molecular Weight: 414.70 g/mol
• Exact Mass: 414.349780706 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 10.30

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

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	98.74%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	93.54%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.07%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.09%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.51%	96.09%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	86.99%	83.57%
CHEMBL2581	P07339	Cathepsin D	86.98%	98.95%
CHEMBL1907	P15144	Aminopeptidase N	86.60%	93.31%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.39%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.69%	99.15%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.57%	93.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.45%	89.00%
CHEMBL4581	P52732	Kinesin-like protein 1	82.72%	93.18%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.30%	95.56%

Plants that contains it

• Stemona curtisii

Cross-Links

• PubChem: 11281431
• LOTUS: LTS0082744
• wikiData: Q104936864