Mrv2104 06072104262D          

 79 87  0  0  0  0            999 V2000
    1.9689    1.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689    0.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -0.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689   -1.0478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254   -1.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0795   -1.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5714   -1.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5081   -1.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943    2.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689    2.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689    1.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    1.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416    3.4613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0162    3.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348    2.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1902    2.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5714    3.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5875    3.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689    4.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5875    4.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348   -3.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3974   -4.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501   -3.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501   -2.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6514   -2.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6987   -2.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981   -2.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981   -3.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602   -4.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7470   -2.6992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0487   -2.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0487   -1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7470   -1.1111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756    4.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943    4.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756    3.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.4613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5714    4.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1902    4.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6348    4.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0162    4.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    1.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4295    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -0.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6363   -0.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0810   -0.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8430    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0810    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6363    1.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0810    1.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4457    0.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4457    0.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7470   -0.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0487    0.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501   -0.2218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501   -1.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6514   -1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0162   -0.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3335    0.4764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501    1.3651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0487    0.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7470    1.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7470    2.1911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4446    0.2862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254    0.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254   -0.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3173    1.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3808    1.1751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0810   -0.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2082   -0.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8430    0.0956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756   -0.6665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6836   -0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8103   -1.4924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2 70  1  0  0  0  0
  3  4  1  0  0  0  0
  3 77  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 69  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 30  1  0  0  0  0
 10 11  2  0  0  0  0
 10 40  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 72  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 32  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 35  1  0  0  0  0
 28 29  1  0  0  0  0
 28 61  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 60  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 46 47  2  0  0  0  0
 46 53  1  0  0  0  0
 47 48  1  0  0  0  0
 47 78  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 49 52  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 55 56  2  0  0  0  0
 55 66  1  0  0  0  0
 56 57  1  0  0  0  0
 56 75  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 58 65  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 62 68  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 66 67  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  2  0  0  0  0
 74 75  2  0  0  0  0
 75 76  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000747

> <DATABASE_NAME>
phytohub

> <SMILES>
OC(=O)C1=CC(O)=C(O)C(OC2=C3C(=C(O)C(O)=C2O)C2=C(C=C(O)C(O)=C2O)C(=O)OCC2OC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C4OC(=O)C5=CC(O)=C(O)C(O)=C5C5=C(C=C(O)C(O)=C5O)C(=O)OC4C2OC3=O)=C1

> <INCHI_IDENTIFIER>
InChI=1/C48H32O31/c49-14-2-10(3-15(50)27(14)55)43(68)79-48-41-40(77-45(70)12-6-18(53)29(57)32(60)22(12)23-13(46(71)78-41)7-19(54)30(58)33(23)61)38-21(75-48)8-73-44(69)11-5-17(52)31(59)34(62)24(11)25-26(47(72)76-38)39(37(65)36(64)35(25)63)74-20-4-9(42(66)67)1-16(51)28(20)56/h1-7,21,38,40-41,48-65H,8H2,(H,66,67)

> <INCHI_KEY>
VQIUUNUVZNWSSC-UHFFFAOYNA-N

> <FORMULA>
C48H32O31

> <MOLECULAR_WEIGHT>
1104.753

> <EXACT_MASS>
1104.09275425

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.475319132124477

> <JCHEM_AVERAGE_POLARIZABILITY>
95.1651893099582

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-36-yl]oxy}-4,5-dihydroxybenzoic acid

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
4.0891787399999995

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
7.050679895290006

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9208762645692095

> <JCHEM_PKA_STRONGEST_BASIC>
-6.175669033838551

> <JCHEM_POLAR_SURFACE_AREA>
531.1700000000002

> <JCHEM_REFRACTIVITY>
250.36210000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5(10),6,8,11,13,15,26(31),27,29,32,34,36-dodecaen-36-yl]oxy}-4,5-dihydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$