(Z)-2-[(E)-6-[(3R,4R)-5,5-dimethyl-1-oxaspiro[2.5]octan-4-yl]-4-methylhex-3-enyl]but-2-ene-1,4-diol

Details

• Internal ID: e2d751be-f959-4265-8093-21ca30871cd2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Retinoids
• IUPAC Name: (Z)-2-[(E)-6-[(3R,4R)-5,5-dimethyl-1-oxaspiro[2.5]octan-4-yl]-4-methylhex-3-enyl]but-2-ene-1,4-diol
• InChI: InChI=1S/C20H34O3/c1-16(6-4-7-17(14-22)10-13-21)8-9-18-19(2,3)11-5-12-20(18)15-23-20/h6,10,18,21-22H,4-5,7-9,11-15H2,1-3H3/b16-6+,17-10-/t18-,20+/m1/s1
• InChI Key: HCTIHTHZIMJNAG-QDTVIDHGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₃
• Molecular Weight: 322.50 g/mol
• Exact Mass: 322.25079494 g/mol
• Topological Polar Surface Area (TPSA): 53.00 Ų
• XlogP: 3.90

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.38%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.69%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.41%	96.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.53%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.17%	100.00%
CHEMBL233	P35372	Mu opioid receptor	87.01%	97.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.55%	94.45%
CHEMBL325	Q13547	Histone deacetylase 1	85.46%	95.92%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.60%	97.09%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.63%	98.75%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.56%	89.34%
CHEMBL4370	P16662	UDP-glucuronosyltransferase 2B7	80.47%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.16%	96.61%

Plants that contains it

• Ophryosporus floribundus

Cross-Links

• PubChem: 14706926
• LOTUS: LTS0094983
• wikiData: Q37430377