Mrv0541 05061311552D          

 31 34  0  0  0  0            999 V2000
    4.6417    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8305   -1.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2534    1.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5101    1.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9527    0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3866   -1.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7384    0.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967    1.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204   -0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1803    0.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265    0.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9157   -0.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7416   -1.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659   -0.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8646   -0.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2196    0.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4516   -0.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409   -0.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3287   -0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5912   -0.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541    0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1546   -1.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4370   -0.7098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6326    0.0482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3425    1.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8066    0.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9461   -1.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3466    0.9796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5607   -1.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9737   -1.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864   -0.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  8  1  2  0  0  0  0
  8  3  1  0  0  0  0
  9  2  1  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 11  1  0  0  0  0
 18 14  1  0  0  0  0
 19 17  1  0  0  0  0
 21  7  1  0  0  0  0
 21 11  1  0  0  0  0
 21 20  1  0  0  0  0
 22  6  1  0  0  0  0
 23  7  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 20  2  0  0  0  0
 28 21  1  0  0  0  0
 29 12  1  0  0  0  0
 29 19  1  0  0  0  0
 30 13  1  0  0  0  0
 30 19  1  0  0  0  0
 31 18  1  0  0  0  0
 31 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033710

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1C(CC2C1C1OC(=O)C(O)(CO)C1CCC2=C)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O10/c1-8-3-4-11-18(31-20(27)21(11,28)7-23)14-9(2)12(5-10(8)14)29-19-17(26)16(25)15(24)13(6-22)30-19/h9-19,22-26,28H,1,3-7H2,2H3

> <INCHI_KEY>
MVSPYXAIGOWGGA-UHFFFAOYSA-N

> <FORMULA>
C21H32O10

> <MOLECULAR_WEIGHT>
444.4728

> <EXACT_MASS>
444.199547244

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
45.43465949424084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydroazuleno[4,5-b]furan-2-one

> <ALOGPS_LOGP>
-1.39

> <JCHEM_LOGP>
-1.7849936713333334

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.261107784865406

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.304404305682302

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083542786669

> <JCHEM_POLAR_SURFACE_AREA>
166.13999999999996

> <JCHEM_REFRACTIVITY>
103.47219999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-octahydro-3aH-azuleno[4,5-b]furan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cynaroside A

> <CAS>
117804-06-5

$$$$