Mrv0541 05061310452D          

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M  END
> <DATABASE_ID>
CHEM032272

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(CC(CO)C(COC2OCC(O)C(O)C2O)CC2=CC(OC)=C(O)C(OC)=C2)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H38O12/c1-34-19-7-14(8-20(35-2)24(19)31)5-16(11-28)17(12-38-27-26(33)23(30)18(29)13-39-27)6-15-9-21(36-3)25(32)22(10-15)37-4/h7-10,16-18,23,26-33H,5-6,11-13H2,1-4H3

> <INCHI_KEY>
UTPBCUCEDIRSFI-UHFFFAOYSA-N

> <FORMULA>
C27H38O12

> <MOLECULAR_WEIGHT>
554.5834

> <EXACT_MASS>
554.23632668

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
56.24006087930599

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
0.877017847666667

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.978143250169948

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.377253385129679

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6032166871657925

> <JCHEM_POLAR_SURFACE_AREA>
176.75999999999996

> <JCHEM_REFRACTIVITY>
138.6642

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-hydroxy-2,3-bis[(4-hydroxy-3,5-dimethoxyphenyl)methyl]butoxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ssioriside

> <CAS>
126882-53-9

$$$$