Mrv1652303192001573D          

 43 47  0  0  0  0            999 V2000
    0.2213    2.1476   -0.7011 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5470    3.4802   -0.6660 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5928    3.9410    0.6629 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8569    3.6133    1.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9420    4.1610    0.7102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6277    3.4190    1.4415 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0777    4.3980    2.3249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6811    3.0779    0.4213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9409    2.9379    0.8908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528    1.7829   -0.2935 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2565    0.7646    0.6095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3066   -0.1017    0.2836 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7947   -1.3498   -0.0347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8428   -2.2189   -0.3702 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2767   -3.3645   -1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3010   -4.2707   -1.5189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5759   -2.6263    0.8715 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2396   -3.8784    1.3592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3639   -1.6114    1.9714 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1913   -1.8370    2.6772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3106   -0.1795    1.4032 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6195    0.0312    0.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6385    1.5294   -1.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3090    2.1330   -3.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5347    3.2414   -3.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7654    1.6967   -4.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5965    0.6086   -4.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0675    0.1459   -5.6590 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386   -0.0079   -3.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4913    0.4150   -2.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686   -0.1922   -0.9450 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6904   -1.2345   -0.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1635   -1.6952   -2.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8087   -1.1084   -3.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2023   -1.4731   -4.4123 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0570   -1.8246    0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9630   -2.8446    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3491   -3.3653    1.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8232   -2.8645    2.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1787   -3.3415    4.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8976   -1.8297    2.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3293   -1.2796    3.9673 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5415   -1.3432    1.5927 C   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
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
  1 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 32 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 10  1  1  0  0  0  0
 21 12  1  0  0  0  0
 30 23  1  0  0  0  0
 43 36  1  0  0  0  0
 34 29  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000790

> <DATABASE_NAME>
CDB

> <SMILES>
OC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2C2=C(O)C=C(O)C3=C2OC(=CC3=O)C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O16/c28-6-15-20(36)22(38)26(43-27-23(39)21(37)19(35)16(7-29)42-27)25(41-15)18-12(33)4-11(32)17-13(34)5-14(40-24(17)18)8-1-2-9(30)10(31)3-8/h1-5,15-16,19-23,25-33,35-39H,6-7H2/t15-,16+,19-,20-,21-,22+,23+,25-,26+,27-/m1/s1

> <INCHI_KEY>
QQBFHNKJGBCSLG-HXTZOUIPSA-N

> <FORMULA>
C27H30O16

> <MOLECULAR_WEIGHT>
610.521

> <EXACT_MASS>
610.153384886

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
56.70998631264943

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-2.1250327386666674

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.997046781238846

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.1725563939412496

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775777755527

> <JCHEM_POLAR_SURFACE_AREA>
276.52

> <JCHEM_REFRACTIVITY>
140.42639999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.29e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000790

> <GENERIC_NAME>
2"-o-Glucopyranosylorientin

$$$$