(3S,6E,9R)-3,7,11-trimethyldodeca-1,6,10-triene-3,9-diol

Details

• Internal ID: d62ade5d-4c4f-49b7-a854-e6b675b41935
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (3S,6E,9R)-3,7,11-trimethyldodeca-1,6,10-triene-3,9-diol
• SMILES (Canonical): CC(=CC(CC(=CCCC(C)(C=C)O)C)O)C
• SMILES (Isomeric): CC(=C[C@@H](C/C(=C/CC[C@@](C)(C=C)O)/C)O)C
• InChI: InChI=1S/C15H26O2/c1-6-15(5,17)9-7-8-13(4)11-14(16)10-12(2)3/h6,8,10,14,16-17H,1,7,9,11H2,2-5H3/b13-8+/t14-,15+/m0/s1
• InChI Key: TZCKNDPYYKEPHO-WAYTWBJWSA-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: 3.50

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
CHEMBL2581	P07339	Cathepsin D	93.41%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.34%	97.21%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.03%	85.14%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	88.84%	90.93%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.65%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	87.62%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.13%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.85%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.11%	91.11%

Plants that contains it

• Artemisia koidzumii
• Calea pilosa
• Geigeria aspera
• Solanum melongena

Cross-Links

• PubChem: 163069129
• LOTUS: LTS0044967
• wikiData: Q105267987