Mrv1652303192001323D          

 52 57  0  0  0  0            999 V2000
  -10.7928    0.2661   -0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7548    0.9680    0.1522 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -7.5334    0.7201    0.8008 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3781    0.2859    0.1185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6360   -0.5754    0.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4421   -1.0492    0.1109 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6409    0.0459   -0.1995 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4251    0.2024   -0.9355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2351   -0.3561   -0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1044   -1.6468   -0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463   -2.1211    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3030   -1.3849    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1608   -0.0765   -0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9101    0.4379   -0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033   -1.9378    0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6288   -3.1934    1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7736   -3.8270    1.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7450   -4.9565    2.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9632   -3.1241    1.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1485   -3.6431    1.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2891   -4.8665    2.5075 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3189   -2.8521    1.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2516   -1.6252    1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4370   -0.8835    1.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0323   -1.0618    0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1075    0.3028    0.2287 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4140    0.6228   -0.0694 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6121    1.9941   -0.1360 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1725    2.7662    1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8051    2.3364    2.2184 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8856    2.4636   -1.3737 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7143    2.1259   -2.4712 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191    1.9460   -1.5702 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6091    2.9906   -1.3041 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1036    0.7554   -0.7436 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9486   -0.2879   -1.6923 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9148   -1.8393    0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7455   -1.3287    0.5373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2221   -0.4522   -2.4137 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6102    0.8682   -2.6278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3393   -1.4286   -2.4005 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9542   -2.5424   -3.1843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8579   -1.8485   -1.0764 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2684   -1.9441   -1.1697 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0854    2.7368    2.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4959    2.1476   -1.4824 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CDB000344

> <DATABASE_NAME>
CDB

> <SMILES>
C[C@H]1O[C@@H](OC[C@@H]2O[C@H](OC3=CC=C(C=C3)C3=CC(=O)C4=C(O)C=C(O)C([C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=C4O3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O19/c1-10-21(38)24(41)28(45)32(48-10)47-9-18-23(40)26(43)29(46)33(52-18)49-12-4-2-11(3-5-12)16-7-15(37)19-13(35)6-14(36)20(30(19)50-16)31-27(44)25(42)22(39)17(8-34)51-31/h2-7,10,17-18,21-29,31-36,38-46H,8-9H2,1H3/t10-,17-,18+,21-,22-,23-,24+,25+,26+,27-,28-,29-,31-,32-,33+/m1/s1

> <INCHI_KEY>
MHROQFYVRYVXRY-MGTKCHPPSA-N

> <FORMULA>
C33H40O19

> <MOLECULAR_WEIGHT>
740.664

> <EXACT_MASS>
740.216379068

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
70.57362613240947

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-8-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(4-{[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.75

> <JCHEM_LOGP>
-3.042625543666665

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.090662279059902

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.173979029640838

> <JCHEM_PKA_STRONGEST_BASIC>
-3.64912663011361

> <JCHEM_POLAR_SURFACE_AREA>
315.21

> <JCHEM_REFRACTIVITY>
169.04620000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-8-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(4-{[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}phenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000344

> <GENERIC_NAME>
Vitexin-4'-o-rhamnoglucoside 

$$$$