Mrv0541 02241212232D          

 28 30  0  0  0  0            999 V2000
   -3.2411   -0.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9555   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9555   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2411   -2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121   -0.4419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121   -2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3313    0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832    0.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3313   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0457   -0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0457    0.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2411    0.3831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6700   -0.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3845   -0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266    0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2411   -2.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121   -2.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832   -2.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3313   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3313    1.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832    2.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7602    0.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747    0.3830    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
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
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 12 13  1  0  0  0  0
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 14 15  2  0  0  0  0
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  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
  4 21  1  0  0  0  0
  8 22  2  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023811

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(OC)C=C(C=C1)C1=C(OC)C(=O)C2=C(O1)C(OC)=C(OC)C=C2O

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

> <INCHI_KEY>
NPMMYTVKEWLZKD-UHFFFAOYSA-N

> <FORMULA>
C20H20O8

> <MOLECULAR_WEIGHT>
388.368

> <EXACT_MASS>
388.115817616

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
39.46237200197942

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dimethoxyphenyl)-5-hydroxy-3,7,8-trimethoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
2.549137755666667

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.864173997426608

> <JCHEM_PKA_STRONGEST_BASIC>
-4.21687579084676

> <JCHEM_POLAR_SURFACE_AREA>
92.68000000000002

> <JCHEM_REFRACTIVITY>
101.52349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dimethoxyphenyl)-5-hydroxy-3,7,8-trimethoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
3,3',4',7,8-Pentamethylgossypetin

> <CAS>
14965-12-9

$$$$