Mrv0541 02241212152D          

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   -1.0731    0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3558   -0.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558    0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0703    0.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0703   -1.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2137    1.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    1.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM023825

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C(C3O[C@@H](C)C(=O)[C@@H](O)[C@H]3O)=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O10/c1-8-18(26)20(28)21(29)22(31-8)17-12(25)7-15-16(19(17)27)11(24)6-13(32-15)9-3-4-10(23)14(5-9)30-2/h3-8,20-23,25,27-29H,1-2H3/t8-,20+,21+,22?/m0/s1

> <INCHI_KEY>
ZXKDFTZACWMRCV-QHXVAADCSA-N

> <FORMULA>
C22H20O10

> <MOLECULAR_WEIGHT>
444.3882

> <EXACT_MASS>
444.10564686

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
44.02432675367572

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(3R,4S,6S)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
1.4537831040000004

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.720132875883813

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.197267612116546

> <JCHEM_PKA_STRONGEST_BASIC>
-3.74036452072096

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
110.18499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(3R,4S,6S)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
3'-O-Methylderhamnosylmaysin

$$$$