(1S,3R,4R,5R)-4-(2-hydroxyethyl)-5-(hydroxymethyl)-1-methylcyclopentane-1,3-diol

Details

• Internal ID: 3da73a41-d99a-47a1-b21c-b12956f16d70
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives
• IUPAC Name: (1S,3R,4R,5R)-4-(2-hydroxyethyl)-5-(hydroxymethyl)-1-methylcyclopentane-1,3-diol
• SMILES (Canonical): CC1(CC(C(C1CO)CCO)O)O
• SMILES (Isomeric): C[C@@]1(C[C@H]([C@@H]([C@@H]1CO)CCO)O)O
• InChI: InChI=1S/C9H18O4/c1-9(13)4-8(12)6(2-3-10)7(9)5-11/h6-8,10-13H,2-5H2,1H3/t6-,7+,8-,9+/m1/s1
• InChI Key: WNPIRCJYDBADBI-XAVMHZPKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₈O₄
• Molecular Weight: 190.24 g/mol
• Exact Mass: 190.12050905 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: -0.60

Synonyms

• (1S,3R,4R,5R)-4-(2-hydroxyethyl)-5-(hydroxymethyl)-1-methylcyclopentane-1,3-diol
• 1,3-Cyclopentanediol,4-(2-hydroxyethyl)-5-(hydroxymethyl)-1-methyl-,[1S-(1-alpha-,3-alpha-,4-bta-,5-

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	95.58%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	95.34%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.72%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.06%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	85.61%	97.79%
CHEMBL4040	P28482	MAP kinase ERK2	85.18%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.41%	97.25%
CHEMBL259	P32245	Melanocortin receptor 4	83.20%	95.38%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.73%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.42%	100.00%

Plants that contains it

• Crescentia cujete

Cross-Links

• PubChem: 10845356
• LOTUS: LTS0120450
• wikiData: Q105309211