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L-Radicamine A

PubChem CID: 10083681

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Compound Synonyms L-Radicamine A, RADICAMINE A, (2S,3S,4S,5S)-2-(3-Hydroxy-4-methoxyphenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol, CHEMBL454551, BDBM50550995
Topological Polar Surface Area 102.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 18.0
Isotope Atom Count 0.0
Molecular Complexity 277.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Uniprot Id O43451, Q2KIM0, C0HJB3
Iupac Name (2S,3S,4S,5S)-2-(3-hydroxy-4-methoxyphenyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
Prediction Hob 1.0
Target Id NPT497
Xlogp -0.6
Molecular Formula C12H17NO5
Prediction Swissadme 1.0
Inchi Key NEAQPVOYHYPSER-BVALORAHSA-N
Fcsp3 0.5
Logs -0.121
Rotatable Bond Count 3.0
Logd 0.137
Compound Name L-Radicamine A
Prediction Hob Swissadme 1.0
Exact Mass 255.111
Formal Charge 0.0
Monoisotopic Mass 255.111
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 255.27
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Esol -1.0996406666666667
Inchi InChI=1S/C12H17NO5/c1-18-9-3-2-6(4-8(9)15)10-12(17)11(16)7(5-14)13-10/h2-4,7,10-17H,5H2,1H3/t7-,10-,11-,12-/m0/s1
Smiles COC1=C(C=C(C=C1)[C@H]2[C@@H]([C@H]([C@@H](N2)CO)O)O)O
Nring 2.0
Defined Bond Stereocenter Count 0.0