11294177
  Mrv2104 06072104272D          

 33 36  0  0  1  0            999 V2000
    9.2970   -0.7669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778    0.4679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4357    0.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4420   -1.1712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0036    1.2983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7323   -2.4114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    0.4479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079   -2.0557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -2.0271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7228    0.0636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7259   -0.7614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0067    0.4733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0130   -1.1767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2938    0.0581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0163   -2.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649    0.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649   -0.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -1.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    1.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16  2  1  1  0  0  0
  2 18  1  0  0  0  0
 12  3  1  1  0  0  0
 13  4  1  6  0  0  0
 14  5  1  6  0  0  0
  6 17  1  0  0  0  0
  7 21  1  0  0  0  0
  7 25  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  2  0  0  0  0
 10 30  1  0  0  0  0
 10 33  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000876

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O11/c1-30-15-4-9(2-3-11(15)24)14-7-13(26)18-12(25)5-10(6-16(18)32-14)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-7,17,19-25,27-29H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1

> <INCHI_KEY>
GAMYVSCDDLXAQW-MIUGBVLSSA-N

> <FORMULA>
C22H22O11

> <MOLECULAR_WEIGHT>
462.407

> <EXACT_MASS>
462.116211528

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.3357618758348831

> <JCHEM_AVERAGE_POLARIZABILITY>
45.29319643317525

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
0.2809497746666671

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.20579387953497

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.308568513898867

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343758667

> <JCHEM_POLAR_SURFACE_AREA>
175.36999999999998

> <JCHEM_REFRACTIVITY>
111.5215

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$