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(2S,3S)-Pteroside C

PubChem CID: 44201982

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Compound Synonyms (2S,3S)-Pteroside C, pterosin C 3-O-glucoside, MLS002473106, CHEMBL1892637, HMS2196F17, AKOS040733991, NCGC00247488-01, SMR001397208
Topological Polar Surface Area 137.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 28.0
Isotope Atom Count 0.0
Molecular Complexity 556.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 7.0
Uniprot Id P84022, O75496, Q9HC16, Q99700, Q9NUW8
Iupac Name (2S,3S)-3-hydroxy-2,5,7-trimethyl-6-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2,3-dihydroinden-1-one
Prediction Hob 0.0
Xlogp -0.2
Molecular Formula C20H28O8
Prediction Swissadme 0.0
Inchi Key VKDMMOFAMUXTQZ-VTNBQNSRSA-N
Fcsp3 0.65
Logs -1.981
Rotatable Bond Count 5.0
Logd 0.455
Compound Name (2S,3S)-Pteroside C
Prediction Hob Swissadme 0.0
Exact Mass 396.178
Formal Charge 0.0
Monoisotopic Mass 396.178
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 396.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 0.0
Esol -2.025674628571428
Inchi InChI=1S/C20H28O8/c1-8-6-12-14(16(23)10(3)15(12)22)9(2)11(8)4-5-27-20-19(26)18(25)17(24)13(7-21)28-20/h6,10,13,15,17-22,24-26H,4-5,7H2,1-3H3/t10-,13+,15-,17+,18-,19+,20+/m0/s1
Smiles C[C@H]1[C@@H](C2=C(C1=O)C(=C(C(=C2)C)CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O
Nring 3.0
Defined Bond Stereocenter Count 0.0