Mrv0541 05061309342D          

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M  END
> <DATABASE_ID>
CHEM030716

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(OC2=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C3OC(C4=CC=C(O)C=C4)=C(OC4OC(CO)C(O)C(O)C4O)C(=O)C3=C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H38O23/c34-6-12-15(37)19(41)23(45)32(52-12)54-27-11(51-31-25(47)21(43)22(44)29(56-31)30(48)49)5-10-14(17(27)39)18(40)28(26(50-10)8-1-3-9(36)4-2-8)55-33-24(46)20(42)16(38)13(7-35)53-33/h1-5,12-13,15-16,19-25,29,31-39,41-47H,6-7H2,(H,48,49)

> <INCHI_KEY>
AAKJOZZAGIRTOJ-UHFFFAOYSA-N

> <FORMULA>
C33H38O23

> <MOLECULAR_WEIGHT>
802.641

> <EXACT_MASS>
802.180387522

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
74.94039536745109

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,6-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4H-chromen-7-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.00

> <JCHEM_LOGP>
-4.360696944666665

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.32831607751094

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.571208475708693

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7319986700975187

> <JCHEM_POLAR_SURFACE_AREA>
381.97000000000014

> <JCHEM_REFRACTIVITY>
173.43170000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.72e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,6-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})chromen-7-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-Hydroxykaempferol 3,6-diglucoside 7-glucuronide

$$$$