5486615
  Mrv2104 06072104252D          

 34 37  0  0  1  0            999 V2000
    4.2364    1.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    0.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798    2.3640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -0.1110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    3.6015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.3485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -0.1110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -1.7610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -2.9985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -3.8235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078   -3.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777   -1.3287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    1.1265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6654    1.9515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9508    0.7140    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9508    2.3640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2364    1.1265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9508    3.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -1.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -1.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508   -2.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -2.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -1.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -2.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -3.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -1.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -2.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
 18  2  1  6  0  0  0
  2 20  1  0  0  0  0
 14  3  1  6  0  0  0
 15  4  1  1  0  0  0
 16  5  1  1  0  0  0
  6 19  1  0  0  0  0
  7 26  1  0  0  0  0
  7 29  1  0  0  0  0
  8 22  1  0  0  0  0
  9 24  1  0  0  0  0
 10 27  1  0  0  0  0
 11 30  2  0  0  0  0
 12 31  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  6  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  2  0  0  0  0
 31 34  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000697

> <DATABASE_NAME>
phytohub

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC(=CC(O)=C2O)C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O13/c22-5-12-15(27)17(29)19(31)21(34-12)33-11-2-6(1-9(25)14(11)26)20-18(30)16(28)13-8(24)3-7(23)4-10(13)32-20/h1-4,12,15,17,19,21-27,29-31H,5H2/t12-,15-,17+,19-,21-/m1/s1

> <INCHI_KEY>
ZJYAVUPWMNHHEU-GFOOFYSOSA-N

> <FORMULA>
C21H20O13

> <MOLECULAR_WEIGHT>
480.378

> <EXACT_MASS>
480.090390704

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9442545215209658

> <JCHEM_AVERAGE_POLARIZABILITY>
44.599654872633444

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
-0.4153339510000003

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.885850482889628

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.380127754542943

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648395365957016

> <JCHEM_POLAR_SURFACE_AREA>
226.82999999999996

> <JCHEM_REFRACTIVITY>
110.98749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$