Mrv2104 01112314042D          

 33 36  0  0  0  0            999 V2000
   -4.2881    0.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2893   -0.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5748   -0.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5766    0.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8616    0.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8582   -0.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1393   -0.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4193   -0.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4227    0.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1461    1.0079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1370   -1.4819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7040   -0.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7098    1.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046    0.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170    1.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    1.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0054    2.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148    1.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0108    3.0684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273    2.2494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5762   -1.4814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0023    0.9949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7018   -1.4752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4178   -1.8848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4175   -2.7058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7040   -3.1200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0106   -2.7070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0120   -1.8798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7245   -3.1198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7049   -3.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320   -3.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8457   -2.7043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7249   -1.4651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  2  0  0  0  0
  4  1  1  0  0  0  0
 16 17  1  0  0  0  0
  5 10  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  6  7  1  0  0  0  0
 17 19  1  0  0  0  0
  7  8  1  0  0  0  0
 16 20  1  0  0  0  0
  8  9  2  0  0  0  0
  3 21  1  0  0  0  0
  9 10  1  0  0  0  0
  1 22  1  0  0  0  0
  5  6  1  0  0  0  0
 23 12  1  1  0  0  0
 23 24  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  2  3  1  0  0  0  0
  9 13  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  3  6  2  0  0  0  0
 27 29  1  1  0  0  0
 13 14  2  0  0  0  0
 26 30  1  1  0  0  0
  1  2  2  0  0  0  0
 25 31  1  1  0  0  0
 14 15  1  0  0  0  0
 31 32  1  0  0  0  0
  5  4  2  0  0  0  0
 28 33  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB000660

> <DATABASE_NAME>
phytohub

> <SMILES>
OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/s2

> <INCHI_KEY>
OVSQVDMCBVZWGM-AISPFLNMNA-N

> <FORMULA>
C21H20O12

> <MOLECULAR_WEIGHT>
464.379

> <EXACT_MASS>
464.095476084

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0014780987526226514

> <JCHEM_AVERAGE_POLARIZABILITY>
43.29490693105792

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
-0.14483529600000053

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.87252087509293

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.372405531686565

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98109237118166

> <JCHEM_POLAR_SURFACE_AREA>
206.6

> <JCHEM_REFRACTIVITY>
109.2755

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hyperoside

> <JCHEM_VEBER_RULE>
0

$$$$