Mrv1572004261603102D          

 50 54  0  0  0  0            999 V2000
   -3.1449    3.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7946    3.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4459    2.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7946   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347    2.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4149    3.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647    4.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3362   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860    3.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2546   -0.2111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7961    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8748    4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7961    3.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444   -0.3671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6062    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0662    2.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0957    0.2566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1744    1.0361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0647    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5987    1.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3287    1.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845    1.1921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6048   -0.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2251    3.9984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5246    4.9339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062   -1.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159    4.3103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1449    5.2457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6864    0.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3362    3.9984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1744   -1.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463    1.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8763    2.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6048    1.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758    1.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4459    0.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5246    0.5684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058    0.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657    1.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2546    1.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845   -0.9907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3657   -0.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6358    0.8802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444    1.8157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  9  1  1  0  0  0  0
 10  2  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  6  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15 14  1  0  0  0  0
 16  9  2  0  0  0  0
 16 10  1  0  0  0  0
 17 11  2  0  0  0  0
 18 12  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  2  0  0  0  0
 20 17  1  0  0  0  0
 21 15  2  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 22  1  0  0  0  0
 24  6  1  0  0  0  0
 25  7  1  0  0  0  0
 26  8  1  0  0  0  0
 27 23  1  0  0  0  0
 28  5  1  0  0  0  0
 29  9  1  0  0  0  0
 30 10  1  0  0  0  0
 31 11  1  0  0  0  0
 32 12  1  0  0  0  0
 33 16  1  0  0  0  0
 34 17  1  0  0  0  0
 35 18  1  0  0  0  0
 19 36  1  1  0  0  0
 37 20  1  0  0  0  0
 38 21  1  0  0  0  0
 39 24  2  0  0  0  0
 40 25  2  0  0  0  0
 41 26  2  0  0  0  0
 42 13  1  0  0  0  0
 42 27  1  0  0  0  0
 43 22  1  0  0  0  0
 43 25  1  0  0  0  0
 44 23  1  0  0  0  0
 44 26  1  0  0  0  0
 45 24  1  0  0  0  0
 27 45  1  6  0  0  0
 13 46  1  1  0  0  0
 19 47  1  6  0  0  0
 22 48  1  1  0  0  0
 23 49  1  6  0  0  0
 27 50  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM032606

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(CO)O[C@]([H])(OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@]2([H])OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@]2([H])[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C27H22O18/c28-5-13-19(36)22-23(27(42-13)45-24(39)6-1-9(29)16(33)10(30)2-6)44-26(41)8-4-12(32)18(35)21(38)15(8)14-7(25(40)43-22)3-11(31)17(34)20(14)37/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22+,23-,27+/m0/s1

> <INCHI_KEY>
MBPYHNAWMKVREM-QJMMJYACSA-N

> <FORMULA>
C27H22O18

> <MOLECULAR_WEIGHT>
634.455

> <EXACT_MASS>
634.080613868

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
56.66288696181292

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10S,11R,13S,14S,15R)-3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2,4,6,18,20-hexaen-11-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.095251979

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.921017785728631

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.4059185352093095

> <JCHEM_PKA_STRONGEST_BASIC>
-5.54913758802049

> <JCHEM_POLAR_SURFACE_AREA>
310.66

> <JCHEM_REFRACTIVITY>
142.2957

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10S,11R,13S,14S,15R)-3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2,4,6,18,20-hexaen-11-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Isostrictinin

> <CAS>
87392-62-9

$$$$