1-(5-Hydroxyhexa-1,3-dienyl)-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-4,5,6-triol

Details

• Internal ID: 8f15f440-8842-4322-a37e-290bf58f7daa
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 1-(5-hydroxyhexa-1,3-dienyl)-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-4,5,6-triol
• SMILES (Canonical): CC(C=CC=CC1C2CC(C(C(C2CO1)O)O)O)O
• SMILES (Isomeric): CC(C=CC=CC1C2CC(C(C(C2CO1)O)O)O)O
• InChI: InChI=1S/C14H22O5/c1-8(15)4-2-3-5-12-9-6-11(16)14(18)13(17)10(9)7-19-12/h2-5,8-18H,6-7H2,1H3
• InChI Key: KBKBJVZZIPXQCD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₅
• Molecular Weight: 270.32 g/mol
• Exact Mass: 270.14672380 g/mol
• Topological Polar Surface Area (TPSA): 90.20 Ų
• XlogP: -0.70

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
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	95.28%	95.58%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.60%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.49%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.40%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.48%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	89.05%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.33%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.13%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.42%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163065435
• LOTUS: LTS0136719
• wikiData: Q104170109