Mrv0541 05061305222D          

 34 39  0  0  0  0            999 V2000
    3.8036   -4.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808   -2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7970   -2.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3023   -2.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    4.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2682    3.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8415    0.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8974    2.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3175   -0.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6335   -1.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4582    3.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3076    0.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4127   -0.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1184   -0.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659   -3.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676    4.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0874    3.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    1.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2185   -3.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779    2.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7173   -0.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8776    3.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189    0.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8212    0.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7996    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2484    4.0579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821   -4.2175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674    4.7161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4871    3.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1846    0.6327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5613    1.1199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874   -3.5419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9721    0.1198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2879    1.9785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
 10  2  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  7  1  0  0  0  0
 14  9  1  0  0  0  0
 15  3  1  0  0  0  0
 16  5  1  0  0  0  0
 17  8  1  0  0  0  0
 18  8  1  0  0  0  0
 18 12  1  0  0  0  0
 19  4  1  0  0  0  0
 19 15  2  0  0  0  0
 20  6  2  0  0  0  0
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 21 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 16  2  0  0  0  0
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 22 20  1  0  0  0  0
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 25 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 11  1  0  0  0  0
 27 15  1  0  0  0  0
 28 16  1  0  0  0  0
 29 17  2  0  0  0  0
 30 24  2  0  0  0  0
 31 25  1  0  0  0  0
 32  1  1  0  0  0  0
 32 19  1  0  0  0  0
 33  9  1  0  0  0  0
 33 25  1  0  0  0  0
 34 18  1  0  0  0  0
 34 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024592

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1C2COC3(O)C2C(CC1C3=O)C1CC(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C25H24O9/c1-32-19-4-10(2-3-15(19)27)21-13-7-12(23-14(21)9-33-25(23,31)24(13)30)18-8-17(29)22-16(28)5-11(26)6-20(22)34-18/h2-6,12-14,18,21,23,26-28,31H,7-9H2,1H3

> <INCHI_KEY>
PGVCJDNRHYVFET-UHFFFAOYSA-N

> <FORMULA>
C25H24O9

> <MOLECULAR_WEIGHT>
468.4527

> <EXACT_MASS>
468.142032366

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
46.83296656514217

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-(5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)-3-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-4-oxatricyclo[4.3.1.0³,⁷]decan-2-one

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.820171785666667

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.679026822275954

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.921587541329487

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8609219998492756

> <JCHEM_POLAR_SURFACE_AREA>
142.74999999999997

> <JCHEM_REFRACTIVITY>
117.39429999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-(5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl)-3-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-4-oxatricyclo[4.3.1.0³,⁷]decan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Silymonin

> <CAS>
70815-31-5

$$$$