Mrv1652303192001313D          

 42 46  0  0  0  0            999 V2000
    9.3470    0.5630   -0.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8876   -0.7501    0.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5340   -0.6253    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4533   -1.6011   -1.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8605    0.1477   -0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6936    0.9125   -1.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2091   -0.4039    0.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5327   -2.3058   -1.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9542   -0.5565   -1.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5613   -0.2182   -0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7468    1.5006    0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9065   -0.2606   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5138    1.5539    0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515   -0.3845   -1.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9191   -0.2649    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6085   -0.3727   -0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6206    0.4184   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7963   -1.7708   -1.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7040    0.2857    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9762    2.1422    1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3678    2.1735    0.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4321    0.3361   -0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1297    0.3439    0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9074    0.3446   -0.2864 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1742   -0.6568   -0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1384    1.5653    0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2282    0.5656    1.1101 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5538   -0.3445    2.1028 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3660   -1.0639    1.5052 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2539   -0.0498    0.5210 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9538    0.7878   -0.3905 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9064   -2.4617   -2.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0355    3.3758    1.7961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4067    3.2829    1.4093 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -1.4022    0.6560 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8938    1.9320    1.4656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3958   -1.1814    2.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7180   -2.2430    0.8651 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1859   -0.2422   -1.1001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5319   -0.4104    0.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2398   -0.1970   -0.3989 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5903   -0.0391   -0.5715 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1 15  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  2  0  0  0  0
  3 10  2  0  0  0  0
  3 15  1  0  0  0  0
  4  8  2  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 17  2  0  0  0  0
  8 18  1  0  0  0  0
  9 18  2  0  0  0  0
 10 25  1  0  0  0  0
 11 19  2  0  0  0  0
 11 20  1  0  0  0  0
 12 19  1  0  0  0  0
 12 23  2  0  0  0  0
 13 21  1  0  0  0  0
 13 22  2  0  0  0  0
 24 14  1  1  0  0  0
 14 39  1  0  0  0  0
 16 22  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 40  1  0  0  0  0
 20 26  2  0  0  0  0
 20 33  1  0  0  0  0
 21 26  1  0  0  0  0
 21 34  2  0  0  0  0
 22 41  1  0  0  0  0
 23 26  1  0  0  0  0
 23 41  1  0  0  0  0
 24 27  1  0  0  0  0
 24 42  1  0  0  0  0
 25 35  2  0  0  0  0
 25 39  1  0  0  0  0
 27 28  1  0  0  0  0
 27 36  1  1  0  0  0
 28 29  1  0  0  0  0
 28 37  1  6  0  0  0
 29 30  1  0  0  0  0
 29 38  1  6  0  0  0
 30 40  1  6  0  0  0
 30 42  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000334

> <DATABASE_NAME>
CDB

> <SMILES>
O[C@@H]1[C@@H](COC(=O)\C=C\C2=CC=C(O)C=C2)O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H26O12/c31-17-6-1-15(2-7-17)3-10-25(35)39-14-24-27(36)28(37)29(38)30(42-24)40-19-11-20(33)26-21(34)13-22(41-23(26)12-19)16-4-8-18(32)9-5-16/h1-13,24,27-33,36-38H,14H2/b10-3+/t24-,27-,28+,29+,30-/m1/s1

> <INCHI_KEY>
WPQRDUGBKUNFJW-SLUROAMNSA-N

> <FORMULA>
C30H26O12

> <MOLECULAR_WEIGHT>
578.526

> <EXACT_MASS>
578.142426277

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
56.518471341274285

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
3.168946436666666

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.65836016029198

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.294211715705087

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491102896195384

> <JCHEM_POLAR_SURFACE_AREA>
192.43999999999994

> <JCHEM_REFRACTIVITY>
146.6069

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000334

> <GENERIC_NAME>
Apigenin-7-o-p-coumarylglucoside

$$$$