(3S,5E)-2,6-Dimethyl-5,7-octadiene-2,3-diol

Details

• Internal ID: 38546ad9-623f-4df0-a2a7-a60785fb6d16
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (3S,5E)-2,6-dimethylocta-5,7-diene-2,3-diol
• SMILES (Canonical): CC(=CCC(C(C)(C)O)O)C=C
• SMILES (Isomeric): C/C(=C\C[C@@H](C(C)(C)O)O)/C=C
• InChI: InChI=1S/C10H18O2/c1-5-8(2)6-7-9(11)10(3,4)12/h5-6,9,11-12H,1,7H2,2-4H3/b8-6+/t9-/m0/s1
• InChI Key: BTHAWHOTHGQIKC-ORZBULNSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₂
• Molecular Weight: 170.25 g/mol
• Exact Mass: 170.130679813 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 1.90

Synonyms

• (3S,5E)-2,6-Dimethyl-5,7-octadiene-2,3-diol
• 261917-31-1

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	91.91%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.05%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.43%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.20%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	85.76%	94.73%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.12%	97.29%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.99%	91.11%
CHEMBL2885	P07451	Carbonic anhydrase III	81.00%	87.45%

Plants that contains it

• Angelica keiskei
• Passiflora quadrangularis

Cross-Links

• PubChem: 15885839
• LOTUS: LTS0131151
• wikiData: Q104945608