Mrv2104 06072104253D          

 44 48  0  0  0  0            999 V2000
    1.6970   -0.4481    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8961   -1.0194    0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7844    1.4547   -0.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7168    1.6435   -0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0408    0.1316   -0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3447    0.3449    2.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4731   -2.4281   -0.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6206    0.8283   -0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3629    0.4690   -0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0182    0.8694   -0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6945    2.5236   -1.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1400   -0.3797    0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0053    0.9661   -0.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6270   -0.2305    1.0717 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5218   -1.2660   -0.7221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3728    2.1728   -1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1607   -1.6042    0.7687 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1390   -0.2680    0.1809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3247    2.9670   -1.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1607   -2.3962   -0.0436 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6341   -0.2296    1.5832 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0113    2.5432   -1.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2408   -1.5178   -0.8345 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2898   -0.8905    1.7747 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2808    1.3534   -0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6726   -0.3808   -0.0097 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5736   -0.7397    0.4021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1216   -0.5165    3.3543 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7197   -1.8667   -1.2689 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1843    1.5835   -0.6982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0980    3.6834   -1.9825 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3791   -1.4625    0.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1434    1.0216   -0.4075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5381    4.0696   -2.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4636   -3.3146    0.7574 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5696   -0.6812    2.5135 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9877    3.3841   -1.7745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9097   -1.0641   -1.9614 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5418   -0.3474    2.7874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2924   -0.4342    0.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7660    0.6147   -0.4317 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2687   -1.0361    0.4669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2526   -0.3520    1.2693 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2502   -1.6890   -0.3949 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  2  0  0  0  0
  3 10  1  0  0  0  0
  4  9  2  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  2  0  0  0  0
 14  6  1  1  0  0  0
  6 28  1  0  0  0  0
 15  7  1  1  0  0  0
  7 29  1  0  0  0  0
  8 25  1  0  0  0  0
  9 40  1  0  0  0  0
 10 12  2  0  0  0  0
 10 30  1  0  0  0  0
 11 16  2  0  0  0  0
 11 31  1  0  0  0  0
 12 42  1  0  0  0  0
 13 16  1  0  0  0  0
 13 41  1  0  0  0  0
 14 17  1  0  0  0  0
 14 43  1  0  0  0  0
 15 18  1  0  0  0  0
 15 44  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 32  1  6  0  0  0
 18 21  1  0  0  0  0
 18 33  1  6  0  0  0
 19 22  1  0  0  0  0
 19 34  2  0  0  0  0
 20 23  1  0  0  0  0
 20 35  1  1  0  0  0
 21 24  1  0  0  0  0
 21 36  1  1  0  0  0
 22 25  2  0  0  0  0
 22 37  1  0  0  0  0
 23 26  1  0  0  0  0
 23 38  1  6  0  0  0
 24 27  1  0  0  0  0
 24 39  1  1  0  0  0
 25 41  1  0  0  0  0
 26 40  1  1  0  0  0
 26 43  1  0  0  0  0
 27 42  1  1  0  0  0
 27 44  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000719

> <DATABASE_NAME>
phytohub

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC(O)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1/C27H30O17/c28-6-14-17(32)20(35)23(38)26(43-14)40-9-4-11(31)16-13(5-9)41-25(22(37)19(16)34)8-1-2-12(10(30)3-8)42-27-24(39)21(36)18(33)15(7-29)44-27/h1-5,14-15,17-18,20-21,23-24,26-33,35-39H,6-7H2/t14-,15-,17-,18-,20+,21+,23-,24-,26-,27-/s2

> <INCHI_KEY>
QZXHFNCQMMUANB-JSHUMIKTNA-N

> <FORMULA>
C27H30O17

> <MOLECULAR_WEIGHT>
626.52

> <EXACT_MASS>
626.148299506

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.4655253999587311

> <JCHEM_AVERAGE_POLARIZABILITY>
59.638984717514745

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.81

> <JCHEM_LOGP>
-2.3798367226666675

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.844744263803404

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.089659355113299

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953658733808

> <JCHEM_POLAR_SURFACE_AREA>
285.75

> <JCHEM_REFRACTIVITY>
141.15099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$