ChEBI
  Mrv2104 03282420592D          

 31 34  0  0  1  0            999 V2000
    9.8995   -8.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8995   -9.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1850   -8.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1850  -10.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4705   -8.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4705   -9.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3283   -8.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3283   -9.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6138   -8.5528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6138  -10.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0416   -8.9652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0416   -9.7904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3271   -8.5528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3271  -10.2029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6127   -8.9652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6127   -9.7904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7561   -8.5528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7561  -10.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3271  -11.0277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8982  -10.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8982   -8.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1838   -8.9652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6138  -11.0277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4718  -10.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4718  -11.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7573   -9.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7573  -11.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0428  -10.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0428  -11.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1901  -11.4164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8501  -11.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2  1  1  0  0  0  0
 11 12  1  0  0  0  0
 11 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 16  1  0  0  0  0
 11 17  1  1  0  0  0
 12 18  1  6  0  0  0
 14 19  1  1  0  0  0
 16 20  1  6  0  0  0
 15 21  1  1  0  0  0
 22 21  1  0  0  0  0
  5 17  1  0  0  0  0
 23 10  2  0  0  0  0
 25 24  1  0  0  0  0
 26 24  2  0  0  0  0
 27 25  2  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 29 28  2  0  0  0  0
  8 28  1  0  0  0  0
 30 25  1  0  0  0  0
 31 30  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB003033

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC=C(C=C1)C1=COC2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1

> <INCHI_KEY>
MGJLSBDCWOSMHL-MIUGBVLSSA-N

> <FORMULA>
C22H22O9

> <MOLECULAR_WEIGHT>
430.409

> <EXACT_MASS>
430.126382288

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0014988958157982678

> <JCHEM_AVERAGE_POLARIZABILITY>
43.52992574924038

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
0.6082636740000003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196090791001515

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200140013404614

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343722586

> <JCHEM_POLAR_SURFACE_AREA>
134.91

> <JCHEM_REFRACTIVITY>
106.3287

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
ononin

> <JCHEM_VEBER_RULE>
0

$$$$