Viniferin-alpha
  Mrv2104 06072104212D          

 54 63  0  0  0  0            999 V2000
    7.3341    1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3308    2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6058    2.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6058    1.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2948    0.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307   -0.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307    0.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0160    1.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9025   -0.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4650   -0.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4650   -1.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1954   -2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9025   -1.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0705    2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0550    1.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8579    1.2993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3339    1.9644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8496    2.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0166   -0.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2948   -0.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6992   -0.7441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0598   -1.4816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8651   -1.3701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1898   -0.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9834    0.3427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1673    0.3897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8707   -0.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1431    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6704    1.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4817    1.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7668    2.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2344    3.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4250    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7942   -2.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9838   -2.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7151   -3.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2557   -3.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0684   -3.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3333   -2.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7230    1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1037    1.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6602    2.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    2.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4573    1.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9032    1.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3908    3.1628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5788    2.5238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9882   -4.5923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8919    2.7970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2152   -2.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4448    1.0969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4410    0.5911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2829   -0.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8042    0.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 10  1  0  0  0  0
 25  1  1  0  0  0  0
 28 29  2  0  0  0  0
  9 21  1  0  0  0  0
 29 30  1  0  0  0  0
 16  5  1  0  0  0  0
 30 31  2  0  0  0  0
  1 15  1  0  0  0  0
 31 32  1  0  0  0  0
 14  2  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 17 28  1  1  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
 34 35  2  0  0  0  0
  4  1  2  0  0  0  0
 35 36  1  0  0  0  0
  5 20  1  0  0  0  0
 36 37  2  0  0  0  0
 19  6  1  0  0  0  0
 37 38  1  0  0  0  0
  6  7  2  0  0  0  0
 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
 22 34  1  1  0  0  0
  7  8  1  0  0  0  0
  8  5  2  0  0  0  0
 40 41  2  0  0  0  0
  9 24  1  0  0  0  0
 41 42  1  0  0  0  0
 24 10  2  0  0  0  0
 42 43  2  0  0  0  0
 10 11  1  0  0  0  0
 43 44  1  0  0  0  0
 11 12  2  0  0  0  0
 44 45  2  0  0  0  0
 45 40  1  0  0  0  0
 26 40  1  6  0  0  0
 12 13  1  0  0  0  0
 43 46  1  0  0  0  0
 13  9  2  0  0  0  0
 31 47  1  0  0  0  0
 14 15  2  0  0  0  0
 37 48  1  0  0  0  0
 15 16  1  0  0  0  0
  3 49  1  0  0  0  0
 16 17  1  0  0  0  0
 12 50  1  0  0  0  0
 17 18  1  0  0  0  0
  7 51  1  0  0  0  0
 18 14  1  0  0  0  0
 16 52  1  1  0  0  0
 19 20  2  0  0  0  0
 21 53  1  1  0  0  0
 20 21  1  0  0  0  0
 25 54  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB000340

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@]12[C@@H](OC3=C1C(=CC(O)=C3)[C@]1([H])[C@H](OC3=C1C(=CC(O)=C3)[C@@]1([H])[C@@H](OC3=C1C2=CC(O)=C3)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C42H30O9/c43-22-7-1-19(2-8-22)40-37-28-13-25(46)17-32-35(28)39(42(50-32)21-5-11-24(45)12-6-21)30-15-27(48)18-33-36(30)38(29-14-26(47)16-31(49-40)34(29)37)41(51-33)20-3-9-23(44)10-4-20/h1-18,37-48H/t37-,38-,39+,40+,41+,42-/s2

> <INCHI_KEY>
KUTVNHOAKHJJFL-YVHWEYFBNA-N

> <FORMULA>
C42H30O9

> <MOLECULAR_WEIGHT>
678.693

> <EXACT_MASS>
678.188982546

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.054743457177011436

> <JCHEM_AVERAGE_POLARIZABILITY>
70.43788094208413

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,10R,11R,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.1^{2,5}.1^{10,13}.0^{21,25}.0^{9,27}.0^{17,26}]heptacosa-1(24),5(27),6,8,13(26),14,16,21(25),22-nonaene-7,15,23-triol

> <ALOGPS_LOGP>
5.91

> <JCHEM_LOGP>
7.674310751

> <ALOGPS_LOGS>
-5.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.074657309743598

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.694048875370495

> <JCHEM_PKA_STRONGEST_BASIC>
-4.603864783481487

> <JCHEM_POLAR_SURFACE_AREA>
149.07

> <JCHEM_REFRACTIVITY>
187.752

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,10R,11R,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.1^{2,5}.1^{10,13}.0^{21,25}.0^{9,27}.0^{17,26}]heptacosa-1(24),5(27),6,8,13(26),14,16,21(25),22-nonaene-7,15,23-triol

> <JCHEM_VEBER_RULE>
0

$$$$