(3E,6E,10S)-2,6,10-Trimethyl-3,6,11-dodecatriene-2,10-diol

Details

• Internal ID: 52c4e683-45cf-491f-a353-bcf82b52b181
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (3E,6E,10S)-2,6,10-trimethyldodeca-3,6,11-triene-2,10-diol
• SMILES (Canonical): CC(=CCCC(C)(C=C)O)CC=CC(C)(C)O
• SMILES (Isomeric): C/C(=C\CC[C@@](C)(C=C)O)/C/C=C/C(C)(C)O
• InChI: InChI=1S/C15H26O2/c1-6-15(5,17)12-8-10-13(2)9-7-11-14(3,4)16/h6-7,10-11,16-17H,1,8-9,12H2,2-5H3/b11-7+,13-10+/t15-/m1/s1
• InChI Key: WPGYCMWKXXCJMW-WXEXDPBMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₂
• Molecular Weight: 238.37 g/mol
• Exact Mass: 238.193280068 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.00

Synonyms

• (3E,6E,10S)-2,6,10-Trimethyl-3,6,11-dodecatriene-2,10-diol
• 58865-89-7

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
CHEMBL3401	O75469	Pregnane X receptor	89.32%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.71%	96.95%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	84.52%	90.93%
CHEMBL2885	P07451	Carbonic anhydrase III	83.82%	87.45%
CHEMBL2581	P07339	Cathepsin D	80.97%	98.95%

Plants that contains it

• Solanum melongena

Cross-Links

• PubChem: 162975988
• LOTUS: LTS0167351
• wikiData: Q105309902