Mrv0541 05061306512D          

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M  END
> <DATABASE_ID>
CHEM027281

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1C(COC(=O)\C=C\C2=CC(O)=C(O)C=C2)OC(C(O)C1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C31H28O14/c1-42-30-23(12-43-24(38)7-3-13-2-5-15(32)17(34)8-13)45-31(29(41)28(30)40)26-20(37)11-22-25(27(26)39)19(36)10-21(44-22)14-4-6-16(33)18(35)9-14/h2-11,23,28-35,37,39-41H,12H2,1H3/b7-3+

> <INCHI_KEY>
ALAMENVNTDAUHR-XVNBXDOJSA-N

> <FORMULA>
C31H28O14

> <MOLECULAR_WEIGHT>
624.5456

> <EXACT_MASS>
624.147905604

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
62.100596917302155

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-4,5-dihydroxy-3-methoxyoxan-2-yl}methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
2.715689485333333

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.41407904213226

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.196184429104678

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6530506785136323

> <JCHEM_POLAR_SURFACE_AREA>
232.89999999999995

> <JCHEM_REFRACTIVITY>
156.2938000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-4,5-dihydroxy-3-methoxyoxan-2-yl}methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
4''-Methyl-6''-(3,4-dihydroxy-E-cinnamoyl)isoorientin

$$$$