Mrv2104 06072104202D          

 32 35  0  0  0  0            999 V2000
   10.5206   -7.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2351   -8.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2351   -8.8550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5206   -9.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8061   -8.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8061   -8.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5206  -10.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2351  -10.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9496  -10.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6640  -10.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6640  -11.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9496  -11.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2351  -11.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3784  -10.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0930  -10.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0930  -11.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3784  -11.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8074  -11.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5219  -11.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8074  -12.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5219  -12.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2363  -12.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2363  -11.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9509  -12.9800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3784  -12.5674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0917   -9.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0917   -7.6174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5206   -6.7924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9496   -7.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6640   -8.0300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5206  -11.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5206  -12.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 13  8  2  0  0  0  0
 14 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 17 11  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 19  1  0  0  0  0
 24 22  1  0  0  0  0
 25 17  2  0  0  0  0
 26  5  1  0  0  0  0
 27  6  1  0  0  0  0
 28  1  1  0  0  0  0
 29  2  1  0  0  0  0
 30 29  1  0  0  0  0
 31 13  1  0  0  0  0
 32 31  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000228

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(OC2OC(CO)C(O)C(O)C2O)C=C2OC=C(C(=O)C2=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C22H22O10/c1-29-15-6-12-14(30-9-13(18(12)25)10-2-4-11(24)5-3-10)7-16(15)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3

> <INCHI_KEY>
OZBAVEKZGSOMOJ-UHFFFAOYNA-N

> <FORMULA>
C22H22O10

> <MOLECULAR_WEIGHT>
446.408

> <EXACT_MASS>
446.121296908

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.010790123855753049

> <JCHEM_AVERAGE_POLARIZABILITY>
44.289262214019175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
0.30469835233333387

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.200239190631288

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.96255671455879

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923549436046

> <JCHEM_POLAR_SURFACE_AREA>
155.14000000000001

> <JCHEM_REFRACTIVITY>
108.30959999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glycitein 7-O-glucoside

> <JCHEM_VEBER_RULE>
0

$$$$