Mrv1652303192001313D          

 52 57  0  0  0  0            999 V2000
    1.7526    3.6422    0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907    2.7892    1.7569 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7651    1.4566    1.6388 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655    0.7683    0.9878 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4563   -0.5371    0.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5833   -0.8503   -0.6597 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6053   -1.9500   -0.9376 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1815   -3.1940   -0.4949 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748   -2.0384   -2.4674 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6670   -2.9376   -2.8495 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3133   -2.4523   -2.9535 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3787   -2.5293   -4.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2784   -3.4750   -4.9123 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3777   -1.4726   -2.6218 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2610   -1.4573   -1.1774 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1945   -0.9142   -0.7712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8975   -0.3582   -0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8964   -1.1358    0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483   -2.5861    0.4062 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8264   -3.2334   -0.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2345   -4.4747   -0.7714 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4471   -5.2453   -2.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7986   -5.4276   -2.3189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6865   -5.3693    0.3474 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7853   -6.4251    0.4325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5988   -4.6229    1.6828 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2412   -5.3010    2.6862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4511   -3.3406    1.3945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6252   -3.9296    0.8635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0391   -0.5015    0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9858   -1.2406    1.3147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2649    0.8722    0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4188    1.4732    0.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3123    0.8385    1.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5362    2.8570    0.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5192    3.5392    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4449    2.9068   -0.2526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2707    1.5985   -0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1182    1.0288   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5841    4.9873   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5207    5.6178   -0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5388    6.9699   -0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6154    7.7557   -0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6526    9.1319   -0.8813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6601    7.1139   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6513    5.7461    0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9197    0.6520    1.9781 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0788    0.4709    1.2268 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077    1.8682    2.8201 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5003    1.7137    4.0584 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    3.0437    2.0829 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6561    4.1643    2.9038 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 18 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 36 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
  4 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51  2  1  0  0  0  0
 15  6  1  0  0  0  0
 39 17  2  0  0  0  0
 46 40  1  0  0  0  0
 28 19  1  0  0  0  0
 38 32  2  0  0  0  0
M  END
> <DATABASE_ID>
CDB000339

> <DATABASE_NAME>
CDB

> <SMILES>
C[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](CO)O[C@@H]2OC2=CC3=C(C(=O)C=C(O3)C3=CC=C(O)C=C3)C(O)=C2[C@@H]2O[C@H](CO)[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)25(42)29(46)32(47-10)52-31-27(44)23(40)18(9-35)51-33(31)50-16-7-15-19(13(37)6-14(48-15)11-2-4-12(36)5-3-11)24(41)20(16)30-28(45)26(43)22(39)17(8-34)49-30/h2-7,10,17-18,21-23,25-36,38-46H,8-9H2,1H3/t10-,17-,18+,21-,22-,23+,25-,26+,27+,28+,29+,30+,31+,32-,33+/m1/s1

> <INCHI_KEY>
PSNRLITVALDHGL-CWJBGNNISA-N

> <FORMULA>
C33H40O19

> <MOLECULAR_WEIGHT>
740.664

> <EXACT_MASS>
740.216379068

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
71.7040455822733

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.71

> <JCHEM_LOGP>
-3.042625543666665

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.730870235980287

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.8741345068682

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486922016029872

> <JCHEM_POLAR_SURFACE_AREA>
315.21

> <JCHEM_REFRACTIVITY>
169.04619999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000339

> <GENERIC_NAME>
Isovitexin-7-o-rhamnoglucoside

$$$$