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MolName : 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

MolecularFormula : C21H20O11

Smiles : OC[C@H]([C@H]([C@@H]([C@@H]1O)O)O)O[C@H]1OC1=C(c(cc2)ccc2O)Oc(cc(cc2O)O)c2C1=O

InChI : InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15+,17-,18+,21+/m1/s1

InChIK : JPUKWEQWGBDDQB-SJWGPRHPSA-N

TotalMolweight : 448.379

Molweight : 448.379

MonoisotopicMass : 448.100565

CLogP : -0.0011999

CLogS : -2.487

H Acceptors : 11

H Donors : 7

TotalSurfaceArea : 297.4

Relative PSA : 0.45306

PolarSurfaceArea : 186.37

Druglikeness : -3.6679

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.40625

Fragments : 1

Non HAtoms : 32

NonCHAtoms : 11

Electronegative Atoms : 11

StereoCenters : 5

Rotatable Bond : 4

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 2

Aromatic Atoms : 12

Sp3Atoms : 16

Symmetricatoms : 2

StereoCon : this enantiomer