Mrv0541 05061306442D          

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M  END
> <DATABASE_ID>
CHEM027147

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(O)C=CC(CC2C(CC3=CC(OC)=C(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO)C4O)C=C3)COC2=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H40O15/c1-40-21-9-16(3-5-19(21)34)8-18-17(12-42-28(18)38)7-15-4-6-20(22(10-15)41-2)44-29-26(25(36)24(35)23(11-32)45-29)46-30-27(37)31(39,13-33)14-43-30/h3-6,9-10,17-18,23-27,29-30,32-37,39H,7-8,11-14H2,1-2H3

> <INCHI_KEY>
DGVRVIYWXWHLAT-UHFFFAOYSA-N

> <FORMULA>
C31H40O15

> <MOLECULAR_WEIGHT>
652.6403

> <EXACT_MASS>
652.23672061

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
65.05542149595124

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({4-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3-methoxyphenyl}methyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
-0.25278464233333175

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.812635889567458

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.939619607818257

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810925804891726

> <JCHEM_POLAR_SURFACE_AREA>
223.28999999999994

> <JCHEM_REFRACTIVITY>
154.44900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-({4-[(3-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy]-3-methoxyphenyl}methyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
(-)-Matairesinol 4'-[apiosyl-(1->2)-glucoside]

> <CAS>
211115-82-1

$$$$