Geraniol hydrate

Details

• Internal ID: c942187a-f651-4e93-a442-220b20879998
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (E)-3,7-dimethyloct-2-ene-1,7-diol
• SMILES (Canonical): CC(=CCO)CCCC(C)(C)O
• SMILES (Isomeric): C/C(=C\CO)/CCCC(C)(C)O
• InChI: InChI=1S/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h6,11-12H,4-5,7-8H2,1-3H3/b9-6+
• InChI Key: JFIQWLBNEDZWHF-RMKNXTFCSA-N
• Popularity: 1 reference 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: 1.60

Synonyms

• SCHEMBL11223343
• JFIQWLBNEDZWHF-RMKNXTFCSA-N
• (2e)-3,7-dimethyl-2-octene-1,7-diol

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
CHEMBL2039	P27338	Monoamine oxidase B	89.56%	92.51%
CHEMBL1977	P11473	Vitamin D receptor	89.30%	99.43%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.60%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.84%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.23%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.46%	99.17%
CHEMBL2581	P07339	Cathepsin D	83.01%	98.95%

Plants that contains it

• Vitis vinifera

Cross-Links

• PubChem: 10953994
• LOTUS: LTS0112621
• wikiData: Q104376010