Mrv0541 02241221572D          

 32 35  0  0  0  0            999 V2000
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    0.7150   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8584   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8584   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7135    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4284    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720   -2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
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 17 18  1  0  0  0  0
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 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 29  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303799

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C(O)=C1)C(=O)C1=C(C=C(C)C=C1OC1OC(CO)C(O)C(O)C1O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O10/c1-8-3-10-16(19(27)15-11(17(10)25)5-9(30-2)6-12(15)24)13(4-8)31-22-21(29)20(28)18(26)14(7-23)32-22/h3-6,14,18,20-24,26,28-29H,7H2,1-2H3

> <INCHI_KEY>
WLXGUTUUWXVZNM-UHFFFAOYSA-N

> <FORMULA>
C22H22O10

> <MOLECULAR_WEIGHT>
446.4041

> <EXACT_MASS>
446.121296924

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
43.89811612587859

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-hydroxy-3-methoxy-6-methyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
1.0492574616666657

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.200612169874308

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.309045907124894

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923462484293

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
108.76159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-3-methoxy-6-methyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracene-9,10-dione

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0303799

> <GENERIC_NAME>
Physcion 8-glucoside

$$$$