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Asebogenin 2'-O-beta-D-ribohexo-3-ulopyranoside

PubChem CID: 11247865

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Compound Synonyms Asebogenin 2'-O-beta-D-ribohexo-3-ulopyranoside, CHEMBL482049
Topological Polar Surface Area 163.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 32.0
Isotope Atom Count 0.0
Molecular Complexity 634.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Uniprot Id n.a.
Iupac Name (2S,3S,5R,6R)-3,5-dihydroxy-2-[3-hydroxy-2-[3-(4-hydroxyphenyl)propanoyl]-5-methoxyphenoxy]-6-(hydroxymethyl)oxan-4-one
Prediction Hob 1.0
Xlogp 1.6
Molecular Formula C22H24O10
Prediction Swissadme 0.0
Inchi Key NTMBWMBWUUMBLE-JHMKDJTOSA-N
Fcsp3 0.3636363636363636
Logs -1.885
Rotatable Bond Count 8.0
Logd 0.657
Compound Name Asebogenin 2'-O-beta-D-ribohexo-3-ulopyranoside
Prediction Hob Swissadme 0.0
Exact Mass 448.137
Formal Charge 0.0
Monoisotopic Mass 448.137
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 448.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Esol -3.3651288000000004
Inchi InChI=1S/C22H24O10/c1-30-13-8-15(26)18(14(25)7-4-11-2-5-12(24)6-3-11)16(9-13)31-22-21(29)20(28)19(27)17(10-23)32-22/h2-3,5-6,8-9,17,19,21-24,26-27,29H,4,7,10H2,1H3/t17-,19-,21-,22-/m1/s1
Smiles COC1=CC(=C(C(=C1)O[C@H]2[C@@H](C(=O)[C@@H]([C@H](O2)CO)O)O)C(=O)CCC3=CC=C(C=C3)O)O
Nring 3.0
Defined Bond Stereocenter Count 0.0