Mrv2104 06072104302D          

 50 54  0  0  0  0            999 V2000
    0.2378    3.0469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    2.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619    3.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3892    2.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1659    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    2.1630    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4635    2.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800    1.4440    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8800    2.8723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611    1.4303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    1.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6537    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3892    1.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1425    1.5114    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3845    0.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1886    0.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4635   -0.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2664   -0.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5359   -1.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3455   -1.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8857   -0.7127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9164   -0.8653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1886   -1.6448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9955   -1.8015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9164   -3.0469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388   -2.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346   -2.1108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6150   -2.1108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611    0.6054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9745    0.1944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9745   -0.6289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2611   -1.0411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4535   -0.6289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4535    0.1944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611   -1.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1684   -1.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8832   -0.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893   -1.0411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893    0.6054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5966   -1.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3115   -0.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5966   -1.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0264   -1.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7412   -0.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7412    0.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4560    0.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1709    0.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1709   -0.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4560   -1.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8857    0.6054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  1  0  0  0  0
 29 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  2  0  0  0  0
 20 28  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 29 30  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 30 39  1  6  0  0  0
 31 32  1  0  0  0  0
 31 38  1  1  0  0  0
 32 33  1  0  0  0  0
 32 35  1  6  0  0  0
 33 34  1  0  0  0  0
 33 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 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  2  0  0  0  0
 44 49  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 50  1  0  0  0  0
 48 49  2  0  0  0  0
M  CHG  2   8  -1  14   1
M  END
> <DATABASE_ID>
PHUB001478

> <DATABASE_NAME>
phytohub

> <SMILES>
O[C@H]1[C@H](O)[C@@H](COC(=O)\C=C\C2=CC=C(O)C=C2)O[C@@H](OC2=C(O)C=C3C[C@@H](C([O-])=O)\[N+](=C/C=C4\C[C@@H](NC(=C4)C(O)=O)C(O)=O)C3=C2)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1/C33H32N2O15/c36-18-4-1-15(2-5-18)3-6-26(38)48-14-25-27(39)28(40)29(41)33(50-25)49-24-13-21-17(12-23(24)37)11-22(32(46)47)35(21)8-7-16-9-19(30(42)43)34-20(10-16)31(44)45/h1-9,12-13,20,22,25,27-29,33,39-41H,10-11,14H2,(H5,36,37,38,42,43,44,45,46,47)/t20-,22+,25-,27-,28+,29-,33-/s2

> <INCHI_KEY>
DZZRFXSVXQHJLV-WTYRZZDANA-N

> <FORMULA>
C33H32N2O15

> <MOLECULAR_WEIGHT>
696.618

> <EXACT_MASS>
696.180268338

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0286649309251592

> <JCHEM_AVERAGE_POLARIZABILITY>
67.2423340168408

> <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-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
-2.6483370681384124

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.5675284976306103

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5489573049809597

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789670415821223

> <JCHEM_POLAR_SURFACE_AREA>
275.67999999999995

> <JCHEM_REFRACTIVITY>
191.25439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.15e-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-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$