Mrv0541 02241210092D          

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M  END
> <DATABASE_ID>
CHEM030406

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(CCCOC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)=CC2=C1OC(=C2)C1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H36O14/c1-37-21-8-14(7-16-10-19(43-28(16)21)15-4-5-18-20(9-15)42-13-41-18)3-2-6-38-30-27(36)25(34)24(33)22(44-30)12-40-29-26(35)23(32)17(31)11-39-29/h4-5,7-10,17,22-27,29-36H,2-3,6,11-13H2,1H3

> <INCHI_KEY>
JKLGFSBPEZTFTQ-UHFFFAOYSA-N

> <FORMULA>
C30H36O14

> <MOLECULAR_WEIGHT>
620.5984

> <EXACT_MASS>
620.21050586

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
64.70444817291292

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.21970165766666697

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.462148732885368

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.92830732532721

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580404084756

> <JCHEM_POLAR_SURFACE_AREA>
199.13

> <JCHEM_REFRACTIVITY>
147.17890000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Matsutakeside I

$$$$