Mrv0541 02241209312D          

 28 30  0  0  0  0            999 V2000
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   -2.4992   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578   -0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849    1.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2134    1.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2134   -0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -1.4443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578    1.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707    1.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707   -1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849   -1.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978   -1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978   -0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2134   -1.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707    1.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -1.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291   -1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291   -0.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 15  2  0  0  0  0
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 14 26  1  0  0  0  0
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 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 23 27  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027509

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC=C(C=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C(OC)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O8/c1-23-11-8-6-10(7-9-11)15-17(24-2)13(21)12-14(22)18(25-3)20(27-5)19(26-4)16(12)28-15/h6-9,22H,1-5H3

> <INCHI_KEY>
KBYYZSYVUWCARH-UHFFFAOYSA-N

> <FORMULA>
C20H20O8

> <MOLECULAR_WEIGHT>
388.368

> <EXACT_MASS>
388.115817616

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
39.56425867458951

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-3,6,7,8-tetramethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
2.549137755666667

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.455883514692514

> <JCHEM_PKA_STRONGEST_BASIC>
-4.228456617474033

> <JCHEM_POLAR_SURFACE_AREA>
92.68

> <JCHEM_REFRACTIVITY>
101.52349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxyauranetin

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-Hydroxyauranetin

> <CAS>
50439-46-8

$$$$