Mrv0541 05061311382D          

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M  END
> <DATABASE_ID>
CHEM033421

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(OC2=CC(C3C(OC4=C3C(\C=C\C3=CC=C(O)C=C3)=CC(O)=C4)C3=CC=C(O)C=C3)=C3C(C(OC3=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C48H42O14/c49-22-38-43(56)44(57)45(58)48(62-38)59-34-20-35(41-37(21-34)61-46(24-5-11-29(51)12-6-24)40(41)27-16-31(53)18-32(54)17-27)42-39-26(4-1-23-2-9-28(50)10-3-23)15-33(55)19-36(39)60-47(42)25-7-13-30(52)14-8-25/h1-21,38,40,42-58H,22H2/b4-1+

> <INCHI_KEY>
LIMXEMROHIJDBW-DAFODLJHSA-N

> <FORMULA>
C48H42O14

> <MOLECULAR_WEIGHT>
842.8387

> <EXACT_MASS>
842.257456052

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
85.5849018371309

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[3-(3,5-dihydroxyphenyl)-4-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
4.94

> <JCHEM_LOGP>
6.250529960333332

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.104410137507738

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.700324206537507

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789465892609448

> <JCHEM_POLAR_SURFACE_AREA>
239.21999999999994

> <JCHEM_REFRACTIVITY>
224.7679000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[3-(3,5-dihydroxyphenyl)-4-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Foeniculoside II

> <CAS>
168010-11-5

$$$$