Mrv0541 05061311142D          

 31 34  0  0  0  0            999 V2000
    0.6723    2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515    0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544   -0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585    0.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614   -0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347    2.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134   -0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6867    3.0364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863    2.9379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3204   -0.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    1.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  7  2  0  0  0  0
 15  8  2  0  0  0  0
 15 14  1  0  0  0  0
 16  8  1  0  0  0  0
 16 13  2  0  0  0  0
 17 11  1  0  0  0  0
 18 13  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 22 21  2  0  0  0  0
 23  9  2  0  0  0  0
 24 10  2  0  0  0  0
 25 12  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28 19  1  0  0  0  0
 29  9  1  0  0  0  0
 29 21  1  0  0  0  0
 30 10  1  0  0  0  0
 30 22  1  0  0  0  0
 31 16  1  0  0  0  0
 31 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032894

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)OC1=C(OC(C)=O)C(=C(O)C2=C1C1=C(O2)C=C(O)C(O)=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H16O9/c1-9(23)29-21-17(11-3-5-12(25)6-4-11)19(28)20-18(22(21)30-10(2)24)13-7-14(26)15(27)8-16(13)31-20/h3-8,25-28H,1-2H3

> <INCHI_KEY>
YJCDGKMVAYETOP-UHFFFAOYSA-N

> <FORMULA>
C22H16O9

> <MOLECULAR_WEIGHT>
424.357

> <EXACT_MASS>
424.07943211

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
41.74231359231067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(acetyloxy)-6,11,12-trihydroxy-5-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl acetate

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
2.798733121

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.089238174398833

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.533533515791883

> <JCHEM_PKA_STRONGEST_BASIC>
-3.638930606769884

> <JCHEM_POLAR_SURFACE_AREA>
146.66000000000003

> <JCHEM_REFRACTIVITY>
106.55139999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(acetyloxy)-6,11,12-trihydroxy-5-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
BL V

$$$$