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Biochanin A 7-O-xylosyl-(1->6)-glucoside

PubChem CID: 44257291

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Compound Synonyms Kakkanin, Biochanin A 7-O-xylosyl-(1->6)-glucoside, 63770-91-2, 5-hydroxy-3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one, 5-hydroxy-3-(4-methoxyphenyl)-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxymethyl)oxan-2-yl)oxychromen-4-one, HY-N9375, LMPK12050222, AKOS040758251, CS-0159570, E88899
Topological Polar Surface Area 214.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 41.0
Isotope Atom Count 0.0
Molecular Complexity 924.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name 5-hydroxy-3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Prediction Hob 0.0
Xlogp -0.9
Molecular Formula C27H30O14
Prediction Swissadme 0.0
Inchi Key ODHKRSFJWQEWGG-HWGSVKNTSA-N
Fcsp3 0.4444444444444444
Logs -4.45
Rotatable Bond Count 7.0
Logd 0.385
Compound Name Biochanin A 7-O-xylosyl-(1->6)-glucoside
Prediction Hob Swissadme 0.0
Exact Mass 578.164
Formal Charge 0.0
Monoisotopic Mass 578.164
Hydrogen Bond Acceptor Count 14.0
Molecular Weight 578.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -2.19522308780488
Inchi InChI=1S/C27H30O14/c1-36-12-4-2-11(3-5-12)14-8-37-17-7-13(6-15(28)19(17)20(14)30)40-27-25(35)23(33)22(32)18(41-27)10-39-26-24(34)21(31)16(29)9-38-26/h2-8,16,18,21-29,31-35H,9-10H2,1H3/t16-,18-,21+,22-,23+,24-,25-,26+,27-/m1/s1
Smiles COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)O)O)O)O
Nring 5.0
Defined Bond Stereocenter Count 0.0