(1R,3R,7R,8R,9R,11S)-8-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-3,9-dimethyl-12-oxatricyclo[6.3.2.01,7]tridec-4-ene-3,11-diol

Details

• Internal ID: 8d478db5-7955-4f63-beea-f766e4e8c491
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (1R,3R,7R,8R,9R,11S)-8-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-3,9-dimethyl-12-oxatricyclo[6.3.2.01,7]tridec-4-ene-3,11-diol
• InChI: InChI=1S/C20H32O5/c1-14-10-17(23)20-12-18(2,24)7-3-4-16(20)19(14,13-25-20)8-5-15(11-22)6-9-21/h3,6-7,14,16-17,21-24H,4-5,8-13H2,1-2H3/b15-6-/t14-,16-,17+,18+,19-,20-/m1/s1
• InChI Key: JEENIJVXVZPTKD-OOROVMBLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₅
• Molecular Weight: 352.50 g/mol
• Exact Mass: 352.22497412 g/mol
• Topological Polar Surface Area (TPSA): 90.20 Ų
• XlogP: 0.80

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	97.07%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.53%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.63%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.09%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.70%	96.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.57%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.43%	89.00%
CHEMBL2581	P07339	Cathepsin D	84.01%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.53%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.87%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.58%	96.09%

Plants that contains it

• Portulaca grandiflora

Cross-Links

• PubChem: 163025514
• LOTUS: LTS0054958
• wikiData: Q105126022