Mrv0541 10191207242D          

 31 34  0  0  1  0            999 V2000
    0.5798   -4.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5798   -4.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2935   -5.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1374   -5.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2935   -3.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1374   -3.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0073   -4.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2935   -6.1659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8476   -4.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1374   -6.1659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0073   -4.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8476   -4.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7245   -3.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5649   -3.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7210   -2.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4348   -4.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4348   -2.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1520   -3.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1520   -2.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8658   -2.4557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657   -4.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0571   -6.6517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3120   -7.4363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1370   -7.4363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3919   -6.6517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7245   -6.1668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7245   -5.3418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1765   -6.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219   -8.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8271   -8.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1627   -8.8574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 27  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  1  0  0  0
 25 28  1  6  0  0  0
 24 29  1  1  0  0  0
 23 30  1  6  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034529

> <DATABASE_NAME>
chemdb

> <SMILES>
OC[C@@H]1O[C@@H](OC2C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C(O)=C2)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O11/c21-6-13-15(26)17(28)20(30-13)31-19-16(27)14-11(25)4-8(22)5-12(14)29-18(19)7-1-2-9(23)10(24)3-7/h1-5,13,15,17-26,28H,6H2/t13-,15-,17+,18?,19?,20-/m0/s1

> <INCHI_KEY>
PPDQWYOCNSWEMD-KLDLVKBWSA-N

> <FORMULA>
C20H20O11

> <MOLECULAR_WEIGHT>
436.3662

> <EXACT_MASS>
436.100561482

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
41.337822655759155

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
0.6758835643333334

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.203090316349188

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.796497015281327

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981143629611645

> <JCHEM_POLAR_SURFACE_AREA>
186.37

> <JCHEM_REFRACTIVITY>
101.05969999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Taxifolin 3-arabinoside

> <CAS>
168293-37-6

$$$$