(3S,5E)-3,7-Dimethyl-5-octene-1,7-diol

Details

• Internal ID: dac518a4-50ef-43fb-8aee-75fc2e053219
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (E,3S)-3,7-dimethyloct-5-ene-1,7-diol
• SMILES (Canonical): CC(CCO)CC=CC(C)(C)O
• SMILES (Isomeric): C[C@H](CCO)C/C=C/C(C)(C)O
• InChI: InChI=1S/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h4,7,9,11-12H,5-6,8H2,1-3H3/b7-4+/t9-/m0/s1
• InChI Key: VXRCLLPWPPTREM-IYNCYZAOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₂₀O₂
• Molecular Weight: 172.26 g/mol
• Exact Mass: 172.146329876 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 1.40

Synonyms

• DTXSID901283254
• 1740-94-9

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.23%	97.25%
CHEMBL2885	P07451	Carbonic anhydrase III	91.14%	87.45%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.24%	97.29%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.13%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.41%	98.95%
CHEMBL1977	P11473	Vitamin D receptor	84.58%	99.43%
CHEMBL3401	O75469	Pregnane X receptor	84.47%	94.73%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.59%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.18%	99.17%

Plants that contains it

• Rosa gallica

Cross-Links

• PubChem: 10035064
• LOTUS: LTS0038013
• wikiData: Q105298709