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(2R,3S,4S,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one

PubChem CID: 24982180

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Compound Synonyms MLS000563027, CHEMBL1512567, HMS2268E16, SMR001215803
Topological Polar Surface Area 146.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 23.0
Isotope Atom Count 0.0
Molecular Complexity 458.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Uniprot Id P00811, P83916, P63092
Iupac Name (2R,3S,4S,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
Prediction Hob 0.0
Xlogp -1.0
Molecular Formula C14H16O9
Prediction Swissadme 0.0
Inchi Key YWJXCIXBAKGUKZ-KRGNRWPNSA-N
Fcsp3 0.5
Logs -1.519
Rotatable Bond Count 2.0
Logd -0.156
Compound Name (2R,3S,4S,10bS)-3,4,8,10-tetrahydroxy-2-(hydroxymethyl)-9-methoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one
Prediction Hob Swissadme 0.0
Exact Mass 328.079
Formal Charge 0.0
Monoisotopic Mass 328.079
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 328.27
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -1.3252360782608699
Inchi InChI=1S/C14H16O9/c1-21-11-5(16)2-4-7(9(11)18)12-13(23-14(4)20)10(19)8(17)6(3-15)22-12/h2,6,8,10,12-13,15-19H,3H2,1H3/t6-,8-,10+,12+,13?/m1/s1
Smiles COC1=C(C=C2C(=C1O)[C@H]3C([C@H]([C@@H]([C@H](O3)CO)O)O)OC2=O)O
Nring 3.0
Defined Bond Stereocenter Count 0.0