(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[(2S)-2-hydroxypropyl]pyrrolidine-3,4-diol

Details

• Internal ID: fd6d5f26-77bb-47a5-8074-493e74711c37
• Taxonomy: Organoheterocyclic compounds > Pyrrolidines
• IUPAC Name: (2R,3R,4R,5R)-2-(hydroxymethyl)-5-[(2S)-2-hydroxypropyl]pyrrolidine-3,4-diol
• SMILES (Canonical): CC(CC1C(C(C(N1)CO)O)O)O
• SMILES (Isomeric): C[C@@H](C[C@@H]1[C@H]([C@@H]([C@H](N1)CO)O)O)O
• InChI: InChI=1S/C8H17NO4/c1-4(11)2-5-7(12)8(13)6(3-10)9-5/h4-13H,2-3H2,1H3/t4-,5+,6+,7+,8+/m0/s1
• InChI Key: SKCBFFYDHKQEQU-SLBCVNJHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₇NO₄
• Molecular Weight: 191.22 g/mol
• Exact Mass: 191.11575802 g/mol
• Topological Polar Surface Area (TPSA): 93.00 Ų
• XlogP: -1.60

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.24%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.99%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.27%	97.25%
CHEMBL2996	Q05655	Protein kinase C delta	91.26%	97.79%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	89.82%	94.55%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.55%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.89%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.20%	96.47%
CHEMBL2885	P07451	Carbonic anhydrase III	84.67%	87.45%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	83.83%	97.23%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.33%	95.89%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	81.03%	95.58%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.01%	94.45%

Plants that contains it

• Scilla peruviana

Cross-Links

• PubChem: 162880766
• LOTUS: LTS0211789
• wikiData: Q105254717