Mrv0541 05061307332D          

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M  END
> <DATABASE_ID>
CHEM028180

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1C(O)C(OC(=O)C2=CC=C(O)C=C2)C(OC1COC(=O)C1=CC(O)=C(O)C(O)=C1)C1=C(O)C=C(O)C(C(=O)C2=CC(O)=C(O)C=C2)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H28O17/c34-15-4-1-12(2-5-15)33(47)50-31-29(45)27(43)22(11-48-32(46)14-8-20(39)26(42)21(40)9-14)49-30(31)24-19(38)10-18(37)23(28(24)44)25(41)13-3-6-16(35)17(36)7-13/h1-10,22,27,29-31,34-40,42-45H,11H2

> <INCHI_KEY>
KLKOBSQIPPYKDT-UHFFFAOYSA-N

> <FORMULA>
C33H28O17

> <MOLECULAR_WEIGHT>
696.5652

> <EXACT_MASS>
696.13264947

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
66.49921732090814

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{6-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-3,4-dihydroxy-5-(4-hydroxybenzoyloxy)oxan-2-yl}methyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
4.2337897506666655

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.780399576026589

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.210146274277571

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548902244994051

> <JCHEM_POLAR_SURFACE_AREA>
301.43

> <JCHEM_REFRACTIVITY>
167.2239000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-3,4-dihydroxy-5-(4-hydroxybenzoyloxy)oxan-2-yl}methyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Maclurin 3-C-(2''-p-hydroxybenzoyl-6''-galloyl-glucoside)

> <CAS>
92631-85-1

$$$$