Isolampranthin II
  Mrv2104 06072104222D          

 54 58  0  0  1  0            999 V2000
   14.0101  -12.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0101  -13.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1339  -11.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1339  -13.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2578  -12.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2578  -13.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3242  -14.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0368  -14.5480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   18.6042  -13.7333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6072  -14.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7034  -21.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4718  -21.9729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1255  -21.5687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1287  -20.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4162  -20.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7004  -20.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1158  -22.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8367  -21.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3284  -22.9439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3196  -21.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8325  -22.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5518  -21.5657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4180  -19.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9992  -18.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9950  -18.0938    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.5733  -16.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3558  -17.6085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3984  -16.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6519  -17.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4504  -17.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0009  -17.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7474  -16.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9433  -16.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8241  -17.1605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3285  -15.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7034  -17.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4409  -18.5965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9825  -19.1938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4972  -22.6783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7492  -14.9604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3117  -12.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8868  -13.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7409  -13.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8825  -12.4937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9034  -17.4840    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.9297  -11.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9143  -12.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9051  -11.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9528  -11.0337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5493  -12.0408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5252  -12.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3420  -13.7718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
 13 18  2  0  0  0  0
 26 27  2  0  0  0  0
 27 31  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 30 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 27  1  0  0  0  0
 30 31  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 12  1  0  0  0  0
 13 19  1  0  0  0  0
 13 14  1  0  0  0  0
 15 20  1  6  0  0  0
 30 35  2  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 19 21  2  0  0  0  0
 34 37  1  0  0  0  0
  7  8  1  0  0  0  0
 29 38  1  6  0  0  0
 19 22  1  0  0  0  0
 38 39  2  0  0  0  0
  7 12  1  0  0  0  0
 25 40  1  0  0  0  0
 20 23  1  0  0  0  0
 14 41  1  0  0  0  0
 37  7  1  6  0  0  0
  8  9  1  0  0  0  0
  8 42  1  1  0  0  0
 20 24  2  0  0  0  0
 10 43  1  1  0  0  0
  9 10  1  0  0  0  0
 11 44  1  6  0  0  0
 17 25  2  0  0  0  0
  9 45  1  6  0  0  0
 10 11  1  0  0  0  0
 44 46  1  0  0  0  0
 25 26  1  0  0  0  0
 38 47  1  0  0  0  0
 48 46  1  0  0  0  0
 49 48  1  0  0  0  0
 50 49  2  0  0  0  0
 48 51  2  0  0  0  0
  1 50  1  0  0  0  0
  5 52  1  0  0  0  0
 52 53  1  0  0  0  0
  6 54  1  0  0  0  0
M  CHG  2  27   1  47  -1
M  END
> <DATABASE_ID>
PHUB000428

> <DATABASE_NAME>
phytohub

> <SMILES>
[H]N1[C@H](C\C(C=C1C(O)=O)=C(\[H])/C=[N+]1\[C@@H](CC2=CC(OC3O[C@H](COC(=O)\C=C\C4=CC=C(O)C(OC)=C4)[C@@H](O)[C@H](O)[C@H]3O)=C(O)C=C12)C([O-])=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/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?/m1/s1

> <INCHI_KEY>
BRMDRKOAVZEJCS-YCVPHGRYSA-N

> <FORMULA>
C34H34N2O16

> <MOLECULAR_WEIGHT>
726.644

> <EXACT_MASS>
726.190833023

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0366889469303397

> <JCHEM_AVERAGE_POLARIZABILITY>
70.96963034734259

> <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}-6-hydroxy-5-{[(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>
1.46

> <JCHEM_LOGP>
-2.8060083338050807

> <ALOGPS_LOGS>
-4.18

> <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>
284.90999999999997

> <JCHEM_REFRACTIVITY>
197.71760000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E,2S)-1-{2-[(2R,4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-6-hydroxy-5-{[(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

$$$$