(E,2S,5R,8S)-5-propan-2-ylnon-3-ene-2,8-diol

Details

• Internal ID: f62f423b-f87a-4cf4-b3c9-ba9798809818
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (E,2S,5R,8S)-5-propan-2-ylnon-3-ene-2,8-diol
• SMILES (Canonical): CC(C)C(CCC(C)O)C=CC(C)O
• SMILES (Isomeric): C[C@@H](CC[C@@H](/C=C/[C@H](C)O)C(C)C)O
• InChI: InChI=1S/C12H24O2/c1-9(2)12(7-5-10(3)13)8-6-11(4)14/h5,7,9-14H,6,8H2,1-4H3/b7-5+/t10-,11-,12+/m0/s1
• InChI Key: HMZLNIZXLROVRY-VNNQGHAXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₄O₂
• Molecular Weight: 200.32 g/mol
• Exact Mass: 200.177630004 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 2.30

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	89.77%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.44%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.60%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.02%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.27%	93.56%
CHEMBL2885	P07451	Carbonic anhydrase III	80.91%	87.45%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 163193784
• LOTUS: LTS0178242
• wikiData: Q105030760