Phomoxide

Details

• Internal ID: 9121e7b7-5c27-4480-b2a5-17a79478c55e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: (1S,2R,5S,6R)-3-[(1E,3E)-hepta-1,3-dienyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
• SMILES (Canonical): CCCC=CC=CC1=C(C(C2C(C1O)O2)O)CO
• SMILES (Isomeric): CCC/C=C/C=C/C1=C([C@@H]([C@@H]2[C@H]([C@@H]1O)O2)O)CO
• InChI: InChI=1S/C14H20O4/c1-2-3-4-5-6-7-9-10(8-15)12(17)14-13(18-14)11(9)16/h4-7,11-17H,2-3,8H2,1H3/b5-4+,7-6+/t11-,12+,13+,14-/m1/s1
• InChI Key: BMXTZUMHRVMCPL-FVFJZKDHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₄
• Molecular Weight: 252.31 g/mol
• Exact Mass: 252.13615911 g/mol
• Topological Polar Surface Area (TPSA): 73.20 Ų
• XlogP: 0.30

Synonyms

• (1S,2R,5S,6R)-3-[(1E,3E)-hepta-1,3-dienyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
• (1S,2R,5S,6R)-3-((1E,3E)-hepta-1,3-dienyl)-4-(hydroxymethyl)-7-oxabicyclo(4.1.0)hept-3-ene-2,5-diol
• RefChem:173441
• CHEBI:215599

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.02%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	88.93%	95.93%
CHEMBL3401	O75469	Pregnane X receptor	86.56%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.05%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.99%	99.17%
CHEMBL2581	P07339	Cathepsin D	81.26%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11311305
• LOTUS: LTS0079668
• wikiData: Q104938640