Aspinonene

Details

• Internal ID: db106213-24ee-4737-b8b8-dff2f0953d7d
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (E,2R,5S)-2-[(2R,3S)-3-methyloxiran-2-yl]hex-3-ene-1,2,5-triol
• SMILES (Canonical): CC1C(O1)C(CO)(C=CC(C)O)O
• SMILES (Isomeric): C[C@H]1[C@@H](O1)[C@](CO)(/C=C/[C@H](C)O)O
• InChI: InChI=1S/C9H16O4/c1-6(11)3-4-9(12,5-10)8-7(2)13-8/h3-4,6-8,10-12H,5H2,1-2H3/b4-3+/t6-,7-,8+,9+/m0/s1
• InChI Key: ZXCYAEKEHIEQHD-SVQZIREZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₆O₄
• Molecular Weight: 188.22 g/mol
• Exact Mass: 188.10485899 g/mol
• Topological Polar Surface Area (TPSA): 73.20 Ų
• XlogP: -1.10

Synonyms

• 157676-96-5
• (E,2R,5S)-2-[(2R,3S)-3-methyloxiran-2-yl]hex-3-ene-1,2,5-triol
• D-Xylitol, 2,3-anhydro-1-deoxy-4-C-[(1E,3S)-3-hydroxy-1-buten-1-yl]-
• (2R,3E,5S)-2-[(2R,3S)-3-methyloxiran-2-yl]hex-3-ene-1,2,5-triol
• CHEMBL249460
• DTXSID00849597
• J-009436
• (3E,7S)-6,7-anhydro-1,3,4-trideoxy-5-C-(hydroxymethyl)-7-methyl-D-ribo-hept-3-enitol

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	91.28%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	88.12%	83.82%
CHEMBL3401	O75469	Pregnane X receptor	86.80%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.33%	89.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.60%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.63%	96.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.40%	96.47%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.57%	97.29%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44445586
• LOTUS: LTS0178858
• wikiData: Q105385406