Mrv0541 05061306472D          

 35 38  0  0  0  0            999 V2000
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    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    2.8579    0.0000    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551   -1.8413    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
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -4.1250    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
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  4  3  2  0  0  0  0
 12  3  1  0  0  0  0
 12  6  2  0  0  0  0
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 35 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027212

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(O)C=C2C(C(COC3OC(CO)C(O)C3O)C(CO)CC2=C1)C1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H32O10/c1-32-19-6-12(3-4-17(19)28)22-15-8-18(29)20(33-2)7-13(15)5-14(9-26)16(22)11-34-25-24(31)23(30)21(10-27)35-25/h3-4,6-8,14,16,21-31H,5,9-11H2,1-2H3

> <INCHI_KEY>
HLTAJPBMZNNKMA-UHFFFAOYSA-N

> <FORMULA>
C25H32O10

> <MOLECULAR_WEIGHT>
492.5156

> <EXACT_MASS>
492.199547244

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
51.190696684792854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}-5-(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.6399376320000011

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.455454927014298

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.836596865858711

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6036931612246734

> <JCHEM_POLAR_SURFACE_AREA>
158.29999999999998

> <JCHEM_REFRACTIVITY>
124.32339999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}-5-(hydroxymethyl)oxolane-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Isolariciresinol 9'-O-alpha-L-arabinofuranoside

> <CAS>
63358-10-1

$$$$