Mrv2104 06072104302D          

 52 56  0  0  0  0            999 V2000
    3.8765    1.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6586    1.5240    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.8849    2.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579    1.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1491    2.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6586    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6671    2.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1747    3.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4932    1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9776    2.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3730    0.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603    2.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7331    1.3929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3877    2.9063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3877    1.4689    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3730   -0.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415    3.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271    0.9743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6543   -0.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875   -0.9616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3085    1.3716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0441    0.1458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6543   -1.7903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0875   -1.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4014    0.9490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3380   -0.2767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7713   -0.2557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3730   -2.2045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398   -2.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8062   -2.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4301    0.1204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1244    1.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -1.1097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2213   -1.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398   -3.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8062   -3.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5248   -1.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0948   -0.3022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8305    0.9236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5491    1.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2508    0.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5533    2.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9738    1.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6755    0.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3899    1.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6713    0.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1043    0.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3857   -0.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1000    0.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8147    1.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8147   -0.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5248    0.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 18 13  1  1  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  6  0  0  0
 23 28  1  0  0  0  0
 23 29  1  1  0  0  0
 24 30  1  0  0  0  0
 25 31  1  0  0  0  0
 25 32  1  1  0  0  0
 26 33  1  1  0  0  0
 29 34  1  0  0  0  0
 29 35  2  0  0  0  0
 30 36  1  0  0  0  0
 30 37  2  0  0  0  0
 31 38  1  6  0  0  0
 32 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 41 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 45 47  2  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 49 51  1  0  0  0  0
 50 52  1  0  0  0  0
  5  7  1  0  0  0  0
  9 12  1  0  0  0  0
 24 28  1  0  0  0  0
 26 31  1  0  0  0  0
 48 49  2  0  0  0  0
M  CHG  2   2   1  15  -1
M  END
> <DATABASE_ID>
PHUB001479

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=CC(\C=C\C(=O)OC[C@H]2O[C@@H](OC3=CC4=C(C[C@@H](C([O-])=O)\[N+]4=C/C=C4\C[C@@H](NC(=C4)C(O)=O)C(O)=O)C=C3O)[C@H](O)[C@@H](O)[C@@H]2O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1/C34H34N2O16/c1-49-24-10-15(2-4-22(24)37)3-5-27(39)50-14-26-28(40)29(41)30(42)34(52-26)51-25-13-20-17(12-23(25)38)11-21(33(47)48)36(20)7-6-16-8-18(31(43)44)35-19(9-16)32(45)46/h2-8,10,12-13,19,21,26,28-30,34,40-42H,9,11,14H2,1H3,(H5,37,38,39,43,44,45,46,47,48)/t19-,21+,26-,28-,29+,30-,34-/s2

> <INCHI_KEY>
PZVSGHKONASTEC-ZLGNHLAUNA-N

> <FORMULA>
C34H34N2O16

> <MOLECULAR_WEIGHT>
726.644

> <EXACT_MASS>
726.190833023

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.023486149673543

> <JCHEM_AVERAGE_POLARIZABILITY>
70.4786027244242

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E,2S)-1-{2-[(2R,4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
-2.8060083338050807

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.4320428244633634

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4022619999785526

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789670415821223

> <JCHEM_POLAR_SURFACE_AREA>
284.90999999999997

> <JCHEM_REFRACTIVITY>
197.71760000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E,2S)-1-{2-[(2R,4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-5-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$