Mrv0541 02241211342D          

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M  END
> <DATABASE_ID>
CHEM032123

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)OCC1OC(C(OC(C)=O)C(O)C1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H24O13/c1-9(26)35-8-18-21(33)22(34)25(36-10(2)27)24(38-18)20-15(31)6-14(30)19-16(32)7-17(37-23(19)20)11-3-4-12(28)13(29)5-11/h3-7,18,21-22,24-25,28-31,33-34H,8H2,1-2H3

> <INCHI_KEY>
IOPSQVHEVILLRN-UHFFFAOYSA-N

> <FORMULA>
C25H24O13

> <MOLECULAR_WEIGHT>
532.4503

> <EXACT_MASS>
532.121690854

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
50.75576277455893

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[5-(acetyloxy)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-8-yl]-3,4-dihydroxyoxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
0.5280537276666661

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.598953995583528

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.1984480406000015

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6461552573291875

> <JCHEM_POLAR_SURFACE_AREA>
209.51

> <JCHEM_REFRACTIVITY>
126.31609999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(acetyloxy)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-3,4-dihydroxyoxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
2'',6''-Diacetylorientin

> <CAS>
131507-99-8

$$$$