Mrv2104 06072104302D          

 52 56  0  0  0  0            999 V2000
    3.8769    1.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6591    1.5242    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.8853    2.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1582    1.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1496    2.1878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6591    0.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6676    2.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1751    3.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4935    1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9782    2.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3736    0.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4606    2.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333    1.3931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3884    2.9067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3884    1.4691    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3736   -0.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7418    3.0335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273    0.9745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6548   -0.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0882   -0.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3086    1.3718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0443    0.1459    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6548   -1.7905    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0882   -1.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015    0.9491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3381   -0.2768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7715   -0.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3736   -2.2048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9403   -2.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069   -2.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4302    0.1204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1245    1.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509   -1.1098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2216   -1.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9403   -3.0335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069   -3.0335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5256   -1.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0950   -0.3022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8307    0.9238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5494    1.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2512    0.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536    2.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9742    1.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6760    0.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3905    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6718    0.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1050    0.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3863   -0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1007    0.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8154    1.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8154   -0.3699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5256    0.8604    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  6  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>
PHUB001476

> <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-LVUZJCCWNA-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>
70.66603683218037

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E,2S)-1-{2-[(2S,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-[(2S,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

$$$$