Mrv0541 05061310212D          

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M  END
> <DATABASE_ID>
CHEM031645

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1C(O)C(OC2C(O)C(O)C(OC2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2)C(O)=O)OC(C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H34O23/c34-11-5-10(51-33-27(21(41)20(40)26(55-33)30(48)49)56-32-23(43)17(37)19(39)25(54-32)29(46)47)6-14-15(11)12(35)7-13(52-14)8-1-3-9(4-2-8)50-31-22(42)16(36)18(38)24(53-31)28(44)45/h1-7,16-27,31-34,36-43H,(H,44,45)(H,46,47)(H,48,49)

> <INCHI_KEY>
ZXGPWPMIUHWEOJ-UHFFFAOYSA-N

> <FORMULA>
C33H34O23

> <MOLECULAR_WEIGHT>
798.6093

> <EXACT_MASS>
798.149087394

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
73.65196865010712

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({6-carboxy-2-[(2-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-5-hydroxy-4-oxo-4H-chromen-7-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
-2.639459084666666

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.9987285665984125

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.497124443440838

> <JCHEM_PKA_STRONGEST_BASIC>
-3.954825219057864

> <JCHEM_POLAR_SURFACE_AREA>
375.6500000000001

> <JCHEM_REFRACTIVITY>
169.2182000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({6-carboxy-2-[(2-{4-[(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy]phenyl}-5-hydroxy-4-oxochromen-7-yl)oxy]-4,5-dihydroxyoxan-3-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Apigenin 7-[glucuronyl-(1->2)-glucuronide] 4'-glucuronide

$$$$