Mrv0541 05061310212D          

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M  END
> <DATABASE_ID>
CHEM031648

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1C(OC2C(O)C(OC(OC3C(OC4=CC(O)=C5C(=O)C=C(OC5=C4)C4=CC=C(O)C=C4)OC(C(O)C3O)C(O)=O)C2OC(=O)\C=C\C2=CC=C(O)C=C2)C(O)=O)OC(C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H40O25/c43-16-6-1-14(2-7-16)3-10-23(47)62-36-31(63-40-29(52)25(48)26(49)32(64-40)37(54)55)30(53)34(39(58)59)66-42(36)67-35-28(51)27(50)33(38(56)57)65-41(35)60-18-11-19(45)24-20(46)13-21(61-22(24)12-18)15-4-8-17(44)9-5-15/h1-13,25-36,40-45,48-53H,(H,54,55)(H,56,57)(H,58,59)/b10-3+

> <INCHI_KEY>
XBLARMNPRFOJOC-XCVCLJGOSA-N

> <FORMULA>
C42H40O25

> <MOLECULAR_WEIGHT>
944.752

> <EXACT_MASS>
944.18586683

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
89.41038531136755

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({2-carboxy-6-[(6-carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-3-yl)oxy]-3-hydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
0.5880987593333331

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.9343108441559136

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4343669808522224

> <JCHEM_PKA_STRONGEST_BASIC>
-5.22777668773626

> <JCHEM_POLAR_SURFACE_AREA>
401.9500000000001

> <JCHEM_REFRACTIVITY>
211.0357000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({2-carboxy-6-[(6-carboxy-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy}oxan-3-yl)oxy]-3-hydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Apigenin 7-[p-coumaroyl-(->2)-[glucuronyl-(1->3)]-glucuronyl-(1->2)-glucuronide]

$$$$