Repandiol

Details

• Internal ID: 5dce6fc8-b93e-4f94-8aae-acf9b33abdda
• Taxonomy: Organoheterocyclic compounds > Epoxides
• IUPAC Name: [3-[4-[3-(hydroxymethyl)oxiran-2-yl]buta-1,3-diynyl]oxiran-2-yl]methanol
• SMILES (Canonical): C(C1C(O1)C#CC#CC2C(O2)CO)O
• SMILES (Isomeric): C(C1C(O1)C#CC#CC2C(O2)CO)O
• InChI: InChI=1S/C10H10O4/c11-5-9-7(13-9)3-1-2-4-8-10(6-12)14-8/h7-12H,5-6H2
• InChI Key: BQWDCZPSFPXRCB-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₀O₄
• Molecular Weight: 194.18 g/mol
• Exact Mass: 194.05790880 g/mol
• Topological Polar Surface Area (TPSA): 65.50 Ų
• XlogP: -1.20

Synonyms

• 147921-90-2
• 2,3,8,9-Diepoxy-4,6-decadiyne-1,10-diol
• [3-[4-[3-(hydroxymethyl)oxiran-2-yl]buta-1,3-diynyl]oxiran-2-yl]methanol
• DTXSID60933249
• CHEBI:166496
• 2,3:8,9-Dianhydro-4,5,6,7-tetradeoxydeca-4,6-diynitol
• (3-{4-[3-(hydroxymethyl)oxiran-2-yl]buta-1,3-diyn-1-yl}oxiran-2-yl)methanol
• Oxiranemethanol, 3,3'-(1,3-butadiyne-1,4-diyl)bis-, (2R-(2alpha,3beta(2'R*,3'R*)))-

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
CHEMBL4040	P28482	MAP kinase ERK2	88.28%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.18%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.32%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.00%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	80.45%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 127295
• LOTUS: LTS0165923
• wikiData: Q82909059