Mrv2104 05092313142D          

 28 30  0  0  0  0            999 V2000
   -1.4290    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142   -0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725   -0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    2.0623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  8  9  2  0  0  0  0
  4 13  1  0  0  0  0
 13 17  1  0  0  0  0
  3 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 18  1  0  0  0  0
 14 19  1  0  0  0  0
  1 16  1  0  0  0  0
 16 20  1  0  0  0  0
  7  8  1  0  0  0  0
  5  7  1  0  0  0  0
  7 12  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 11 21  2  0  0  0  0
 11 25  1  0  0  0  0
 23 26  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002989

> <DATABASE_NAME>
phytohub

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

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

> <INCHI_KEY>
XFYYZBJXMSDKCV-UHFFFAOYSA-N

> <FORMULA>
C20H20O8

> <MOLECULAR_WEIGHT>
388.372

> <EXACT_MASS>
388.115817604

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0028277080664425164

> <JCHEM_AVERAGE_POLARIZABILITY>
39.76568713207369

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
1.8754634486666661

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.54733563029735

> <JCHEM_PKA_STRONGEST_BASIC>
-4.228572419006747

> <JCHEM_POLAR_SURFACE_AREA>
92.68000000000002

> <JCHEM_REFRACTIVITY>
101.2681

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(3-hydroxy-4-methoxyphenyl)-5,6,7,8-tetramethoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$