Mrv0541 05061312252D          

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M  END
> <DATABASE_ID>
CHEM034282

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(=CC(OC)=C1O)C1C(CO)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC(OC)=C(O)C(OC)=C12

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

> <INCHI_KEY>
PACBNJFGEWTGCE-UHFFFAOYSA-N

> <FORMULA>
C28H38O13

> <MOLECULAR_WEIGHT>
582.5935

> <EXACT_MASS>
582.231241302

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
59.802632455058564

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
-0.3057398413333321

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.882089142166604

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.243176658341316

> <JCHEM_PKA_STRONGEST_BASIC>
-2.612076662126972

> <JCHEM_POLAR_SURFACE_AREA>
196.98999999999995

> <JCHEM_REFRACTIVITY>
143.21229999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.34e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

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

$$$$