Mrv0541 05061310362D          

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    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3292   -2.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM032063

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(CCCO)=CC2=C1OC(C2COC1OC(CO)C(O)C(O)C1O)C1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O11/c1-33-18-10-14(5-6-17(18)29)24-16(12-35-26-23(32)22(31)21(30)20(11-28)36-26)15-8-13(4-3-7-27)9-19(34-2)25(15)37-24/h5-6,8-10,16,20-24,26-32H,3-4,7,11-12H2,1-2H3

> <INCHI_KEY>
VTKHRLZMWODHJA-UHFFFAOYSA-N

> <FORMULA>
C26H34O11

> <MOLECULAR_WEIGHT>
522.5416

> <EXACT_MASS>
522.21011193

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
54.65460659616313

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
0.1856907846666668

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.21282347016316

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.907807716938613

> <JCHEM_PKA_STRONGEST_BASIC>
-2.377416082336521

> <JCHEM_POLAR_SURFACE_AREA>
167.52999999999997

> <JCHEM_REFRACTIVITY>
129.90759999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-2,3-dihydro-1-benzofuran-3-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(7'R,8'R)-4,7'-Epoxy-3',5-dimethoxy-4',9,9'-lignanetriol 9'-glucoside

$$$$