Mrv0541 02241211492D          

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M  END
> <DATABASE_ID>
CHEM032260

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC2=C(C(C(COC3OC(CO)C(O)C(O)C3O)C(CO)C2)C2=CC(OC)=C(O)C(OC)=C2)C(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H38O13/c1-36-16-7-13(8-17(37-2)22(16)31)20-15(11-40-28-26(35)25(34)23(32)19(10-30)41-28)14(9-29)5-12-6-18(38-3)24(33)27(39-4)21(12)20/h6-8,14-15,19-20,23,25-26,28-35H,5,9-11H2,1-4H3

> <INCHI_KEY>
PQQRNPDHSJDAGV-UHFFFAOYSA-N

> <FORMULA>
C28H38O13

> <MOLECULAR_WEIGHT>
582.5935

> <EXACT_MASS>
582.231241302

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
59.577588757339754

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
-0.3057398413333321

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.882096842181616

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.243163356421457

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6036948192677114

> <JCHEM_POLAR_SURFACE_AREA>
196.98999999999998

> <JCHEM_REFRACTIVITY>
143.2123

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(+)-Lyoniresinol 9'-glucoside

> <CAS>
87585-32-8

> <SYNONYMS>
(7'R)-(+)-Lyoniresinol 9'-glucoside

$$$$