Mrv0541 05061311562D          

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    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  4  2  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM033734

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC=C(C=C1)C1OC2=CC(OC3OC(C)C(O)C(O)C3O)=CC(O)=C2C(=O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O10/c1-9-16(24)18(26)20(28)22(30-9)31-12-7-13(23)15-14(8-12)32-21(19(27)17(15)25)10-3-5-11(29-2)6-4-10/h3-9,16,18-24,26-28H,1-2H3

> <INCHI_KEY>
KDOAIGQCYMINEB-UHFFFAOYSA-N

> <FORMULA>
C22H24O10

> <MOLECULAR_WEIGHT>
448.42

> <EXACT_MASS>
448.136946988

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
44.94908749893585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dihydroxy-2-(4-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
1.0446855190000002

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.932212969327383

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.711043268534144

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612200358714383

> <JCHEM_POLAR_SURFACE_AREA>
155.14

> <JCHEM_REFRACTIVITY>
107.711

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dihydroxy-2-(4-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Aromadendrin 4'-methyl ether 7-rhamnoside

> <CAS>
114847-26-6

$$$$