Mrv2104 06072104223D          

 52 56  0  0  0  0            999 V2000
   12.3938    1.9768   -1.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8757   -2.2179    1.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7253   -1.3361    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2356   -2.1677    1.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9914   -0.4239   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5201    0.0279   -0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1389   -0.2828   -0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8890   -0.2632   -0.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4240   -1.8140    0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8793   -0.1779   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0841    2.4211   -1.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7329    1.4017   -0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0438   -0.9595   -0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4516    0.5377   -1.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1675   -1.2165    0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5694   -0.6610   -0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1082    1.3690   -0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9528   -0.5708   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6784   -2.2325    1.1727 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7712    0.1658   -0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1331    1.5456   -1.8085 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9528   -1.1421    0.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7024   -0.9421    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645   -0.1514   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267    0.2824   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4960    1.0376   -0.1117 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5267   -0.6068   -0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    0.4576    1.2285 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5525    0.8761    2.1954 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5696    1.8108    1.5519 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.2681   -0.1734   -0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3543   -2.5190    2.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6641    1.0780   -3.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1626    1.3325    0.1693 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7606   -1.2850    1.0514 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1458    0.3932   -0.9078 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.3411   -1.1150    0.7468 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0032   -2.0945    0.4512 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0057   -1.6198    0.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    0.9267    1.8423 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411   -0.2680    2.5493 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1093    3.0806    1.4282 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4080    0.4507   -1.6641 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3819   -0.4836    0.1530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9979   -1.9595    3.5029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3407   -3.4049    2.8820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3620   -0.1112   -3.3179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5788    2.0318   -4.1381 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9796    0.8942   -0.5719 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7390    0.2845   -0.9201 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2974    0.2491    0.2281 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2352    1.1864   -0.6244 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 49  1  0  0  0  0
  2  4  2  0  0  0  0
  2 15  1  0  0  0  0
  3  5  2  3  0  0  0
  3 15  1  0  0  0  0
  4 22  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  2  3  0  0  0
  7 36  2  3  0  0  0
  8 16  1  0  0  0  0
  8 18  2  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
 10 15  2  0  0  0  0
 10 24  1  0  0  0  0
 11 17  1  0  0  0  0
 11 21  1  0  0  0  0
 12 17  2  0  0  0  0
 12 25  1  0  0  0  0
 13 20  2  0  0  0  0
 13 23  1  0  0  0  0
 26 14  1  6  0  0  0
 14 50  1  0  0  0  0
 17 20  1  0  0  0  0
 18 31  1  0  0  0  0
 18 35  1  0  0  0  0
 19 32  1  1  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 33  1  6  0  0  0
 21 36  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 49  1  0  0  0  0
 25 51  1  0  0  0  0
 26 28  1  0  0  0  0
 26 52  1  0  0  0  0
 27 39  2  0  0  0  0
 27 50  1  0  0  0  0
 28 29  1  0  0  0  0
 28 40  1  1  0  0  0
 29 30  1  0  0  0  0
 29 41  1  6  0  0  0
 30 34  1  0  0  0  0
 30 42  1  6  0  0  0
 31 43  2  0  0  0  0
 31 44  1  0  0  0  0
 32 45  2  0  0  0  0
 32 46  1  0  0  0  0
 33 47  2  0  0  0  0
 33 48  1  0  0  0  0
 34 51  1  1  0  0  0
 34 52  1  0  0  0  0
M  CHG  2  36   1  37  -1
M  END
> <DATABASE_ID>
PHUB000427

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C([O-])C=CC(C=CC(=O)OC[C@H]2O[C@@H](OC3=C(O)C=C4C(C[C@@H](C(O)=O)[N+]4=CC=C4C[C@H](NC(=C4)C(O)=O)C(O)=O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)=C1

> <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)51-25-12-17-11-21(33(47)48)36(20(17)13-23(25)38)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>
BRMDRKOAVZEJCS-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>
-1.036728390133539

> <JCHEM_AVERAGE_POLARIZABILITY>
71.3357072671021

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
-2.8060083338050807

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.430951060807647

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.402326183809894

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678967020475271

> <JCHEM_POLAR_SURFACE_AREA>
284.91

> <JCHEM_REFRACTIVITY>
197.43080000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.75e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$