Lucenin-2
  Mrv2104 06072104272D          

 43 47  0  0  0  0            999 V2000
    0.0895    0.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0895   -0.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184   -0.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8039    1.2313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8039   -0.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8039   -1.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184    0.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2329    1.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473    2.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2329    2.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473    0.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618    2.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3763    2.4688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618    1.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3763    0.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250   -0.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250   -1.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250    1.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250    2.0563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0895    2.4688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3395   -0.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0539   -0.4188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7684   -0.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0895    3.2938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6250    3.7063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6250    4.5313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3395    2.4688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0539    2.0563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3395    3.2938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0539    3.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7684   -1.6563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7684   -2.4813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4829   -0.4188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1973   -0.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9118   -0.4188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0539   -1.2438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3395   -1.6563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4829   -1.2438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1973   -1.6563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8039    3.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8039    4.5313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3395    0.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0540    1.2313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 18 42  2  0  0  0  0
 18  1  1  0  0  0  0
 42 21  1  0  0  0  0
 21 16  2  0  0  0  0
 16  2  1  0  0  0  0
  4  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  3  1  0  0  0  0
  3  7  2  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
 10  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 11 14  2  0  0  0  0
 14 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 19 18  1  1  0  0  0
 27 19  1  0  0  0  0
 19 20  1  0  0  0  0
 25 29  1  0  0  0  0
 25 24  1  0  0  0  0
 29 27  1  0  0  0  0
 20 24  1  0  0  0  0
 22 21  1  1  0  0  0
 36 22  1  0  0  0  0
 23 22  1  0  0  0  0
 23 33  1  0  0  0  0
 33 38  1  0  0  0  0
 38 31  1  0  0  0  0
 31 36  1  0  0  0  0
 24 40  1  1  0  0  0
 25 26  1  6  0  0  0
 27 28  1  6  0  0  0
 29 30  1  1  0  0  0
 31 32  1  1  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 36 37  1  6  0  0  0
 38 39  1  6  0  0  0
 40 41  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000891

> <DATABASE_NAME>
phytohub

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C(O)=C2)C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1O

> <INCHI_IDENTIFIER>
InChI=1/C27H30O16/c28-5-12-17(33)21(37)23(39)26(42-12)15-19(35)14-10(32)4-11(7-1-2-8(30)9(31)3-7)41-25(14)16(20(15)36)27-24(40)22(38)18(34)13(6-29)43-27/h1-4,12-13,17-18,21-24,26-31,33-40H,5-6H2/t12-,13-,17-,18-,21+,22+,23-,24-,26+,27+/s2

> <INCHI_KEY>
ZLPSOQFIIQIIAX-TWMWGZHVNA-N

> <FORMULA>
C27H30O16

> <MOLECULAR_WEIGHT>
610.521

> <EXACT_MASS>
610.153384886

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1364178087784638

> <JCHEM_AVERAGE_POLARIZABILITY>
58.224267369151235

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.97

> <JCHEM_LOGP>
-3.111517998000001

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.628421609402341

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.737438763745491

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491264777456363

> <JCHEM_POLAR_SURFACE_AREA>
287.52

> <JCHEM_REFRACTIVITY>
141.13140000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lucenin-2

> <JCHEM_VEBER_RULE>
0

$$$$