6455477
  Mrv2104 06072104242D          

 34 37  0  0  1  0            999 V2000
   10.0067    0.1701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778    0.1646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0163   -2.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4420   -1.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5841   -1.4853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4325    1.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    0.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1079   -2.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -2.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0130   -1.4799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7259   -1.0646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2970   -1.0701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7228   -0.2396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2938   -0.2451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4357    0.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649   -0.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8649   -1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -1.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17  2  1  6  0  0  0
  2 19  1  0  0  0  0
 13  3  1  6  0  0  0
 14  4  1  1  0  0  0
 15  5  1  1  0  0  0
  6 18  1  0  0  0  0
  7 22  1  0  0  0  0
  7 26  1  0  0  0  0
  8 24  1  0  0  0  0
  9 27  1  0  0  0  0
 10 25  2  0  0  0  0
 11 31  1  0  0  0  0
 11 34  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  6  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000669

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(O)C=CC(=C1)C1=C(O)C(=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/C22H22O12/c1-31-12-4-8(2-3-10(12)24)21-19(29)17(27)15-11(25)5-9(6-13(15)33-21)32-22-20(30)18(28)16(26)14(7-23)34-22/h2-6,14,16,18,20,22-26,28-30H,7H2,1H3/t14-,16-,18+,20-,22-/m1/s1

> <INCHI_KEY>
YCUNOXSUHVGZRI-XMHBHJPISA-N

> <FORMULA>
C22H22O12

> <MOLECULAR_WEIGHT>
478.406

> <EXACT_MASS>
478.111126148

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.472171570991304

> <JCHEM_AVERAGE_POLARIZABILITY>
46.10946355650056

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dihydroxy-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>
0.49

> <JCHEM_LOGP>
0.03412542666666668

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.763664940393364

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.089468804876817

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343758667

> <JCHEM_POLAR_SURFACE_AREA>
195.59999999999997

> <JCHEM_REFRACTIVITY>
113.4889

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dihydroxy-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

$$$$