Mrv0541 02241209232D          

 36 38  0  0  0  0            999 V2000
    4.5280    0.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8144    1.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0994    0.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843    1.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843    2.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0994    2.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8144    2.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5280    2.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2430    2.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2430    1.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9581    0.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6707    0.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9570    1.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433    0.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4702    1.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1838    0.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8975    1.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112    0.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3249    1.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0385    0.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4702    2.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112    0.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3249    2.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0385    1.7964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1838    0.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1942   -0.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9931   -0.2235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5775   -0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3630   -1.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5627   -1.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9769   -1.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1794   -1.4527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3496   -2.6228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9460   -2.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3750   -0.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9581   -1.1818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 13 14  1  0  0  0  0
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 31 32  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034526

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C(=C/COC1=CC=C2C=CC(=O)OC2=C1)C(O)CC(OC1OC(CO)C(O)C(O)C1O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O11/c1-13(8-9-33-15-6-4-14-5-7-20(28)34-17(14)10-15)16(27)11-19(25(2,3)32)36-24-23(31)22(30)21(29)18(12-26)35-24/h4-8,10,16,18-19,21-24,26-27,29-32H,9,11-12H2,1-3H3/b13-8+

> <INCHI_KEY>
HLXHWKRKFDBAEQ-MDWZMJQESA-N

> <FORMULA>
C25H34O11

> <MOLECULAR_WEIGHT>
510.5309

> <EXACT_MASS>
510.21011193

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
52.17554858874935

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{[(2E)-4,7-dihydroxy-3,7-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oct-2-en-1-yl]oxy}-2H-chromen-2-one

> <ALOGPS_LOGP>
-0.03

> <JCHEM_LOGP>
-0.5682308149999994

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.154683305841317

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.204957505341286

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835547104038

> <JCHEM_POLAR_SURFACE_AREA>
175.37

> <JCHEM_REFRACTIVITY>
127.16539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[(2E)-4,7-dihydroxy-3,7-dimethyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oct-2-en-1-yl]oxy}chromen-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Aeglin

> <CAS>
169626-23-7

$$$$