Mrv0541 05061309432D          

 36 40  0  0  0  0            999 V2000
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  4  2  0  0  0  0
  7  3  2  0  0  0  0
  8  5  2  0  0  0  0
  9  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  3  1  0  0  0  0
 15 10  2  0  0  0  0
 16  4  1  0  0  0  0
 16 11  2  0  0  0  0
 17  5  1  0  0  0  0
 17 12  2  0  0  0  0
 18  6  1  0  0  0  0
 19 11  1  0  0  0  0
 19 18  2  0  0  0  0
 20  7  1  0  0  0  0
 21  8  1  0  0  0  0
 22 10  1  0  0  0  0
 22 20  2  0  0  0  0
 23 12  1  0  0  0  0
 23 21  2  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 16  1  0  0  0  0
 26 25  1  0  0  0  0
 27 17  1  0  0  0  0
 27 24  1  0  0  0  0
 28  9  2  0  0  0  0
 29 13  1  0  0  0  0
 30 14  1  0  0  0  0
 31 18  1  0  0  0  0
 32 19  1  0  0  0  0
 33 20  1  0  0  0  0
 33 24  1  0  0  0  0
 34 23  1  0  0  0  0
 34 25  1  0  0  0  0
 35 21  1  0  0  0  0
 35 26  1  0  0  0  0
 36 22  1  0  0  0  0
 36 27  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030840

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC2=C(OC1C1=CC3=C(OC(C(CO)O3)C3=CC(O)=C(O)C=C3)C=C1)C=C(\C=C\C=O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C27H24O9/c28-9-1-2-15-3-7-20-22(10-15)36-27(24(13-29)33-20)17-5-8-21-23(12-17)34-25(14-30)26(35-21)16-4-6-18(31)19(32)11-16/h1-12,24-27,29-32H,13-14H2/b2-1+

> <INCHI_KEY>
VDIFGESBHJLSFS-OWOJBTEDSA-N

> <FORMULA>
C27H24O9

> <MOLECULAR_WEIGHT>
492.4741

> <EXACT_MASS>
492.142032366

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
50.51174933749414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-{3-[2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl}prop-2-enal

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
2.704414905666666

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.64855370175884

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.207262354625946

> <JCHEM_PKA_STRONGEST_BASIC>
-2.990414063819836

> <JCHEM_POLAR_SURFACE_AREA>
134.91000000000003

> <JCHEM_REFRACTIVITY>
128.50169999999991

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-{3-[2-(3,4-dihydroxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl}prop-2-enal

> <JCHEM_VEBER_RULE>
0

> <NAME>
Americanin B

> <CAS>
77053-44-2

$$$$