alpha-1-C-(1,2-Dihdroxypropyl)-1,4-dideoxy-1,4-imino-D-arabinitol

Details

• Internal ID: fe124c2d-569f-4f21-bb7b-5ba32337ee33
• Taxonomy: Organoheterocyclic compounds > Pyrrolidines
• IUPAC Name: (2R,3R,4R,5R)-2-[(1S)-1,2-dihydroxypropyl]-5-(hydroxymethyl)pyrrolidine-3,4-diol
• SMILES (Canonical): CC(C(C1C(C(C(N1)CO)O)O)O)O
• SMILES (Isomeric): CC([C@H]([C@@H]1[C@H]([C@@H]([C@H](N1)CO)O)O)O)O
• InChI: InChI=1S/C8H17NO5/c1-3(11)6(12)5-8(14)7(13)4(2-10)9-5/h3-14H,2H2,1H3/t3?,4-,5-,6-,7-,8-/m1/s1
• InChI Key: ZMTBYYBYWVFJCL-QUKDXFEHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₇NO₅
• Molecular Weight: 207.22 g/mol
• Exact Mass: 207.11067264 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: -2.00

Synonyms

• BDBM50242066
• alpha-1-C-(1,2-Dihdroxypropyl)-1,4-dideoxy-1,4-imino-D-arabinitol

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	96.77%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.87%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.75%	97.25%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	87.08%	97.23%
CHEMBL2996	Q05655	Protein kinase C delta	85.43%	97.79%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.26%	96.47%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	85.11%	94.55%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.61%	97.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.95%	97.29%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.18%	94.45%
CHEMBL2885	P07451	Carbonic anhydrase III	80.90%	87.45%

Plants that contains it

• Scilla peruviana

Cross-Links

• PubChem: 11183361
• LOTUS: LTS0078615
• wikiData: Q105379711