Mrv2104 06072104272D          

 26 28  0  0  0  0            999 V2000
    1.0719   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719   -1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870   -1.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    1.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    1.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -0.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870    1.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157    1.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870    1.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157   -0.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870   -1.4432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -1.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2157   -1.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294   -1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294   -0.2042    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
  1 10  1  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
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000884

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O7/c1-22-11-7-5-10(6-8-11)13-9-12(20)14-15(21)17(23-2)19(25-4)18(24-3)16(14)26-13/h5-9,21H,1-4H3

> <INCHI_KEY>
LXEVSYZNYDZSOB-UHFFFAOYSA-N

> <FORMULA>
C19H18O7

> <MOLECULAR_WEIGHT>
358.346

> <EXACT_MASS>
358.10525292

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.03318515474327505

> <JCHEM_AVERAGE_POLARIZABILITY>
36.75246169213864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
2.6831347143333333

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.46439946309098

> <JCHEM_PKA_STRONGEST_BASIC>
-4.300473967674063

> <JCHEM_POLAR_SURFACE_AREA>
83.45000000000002

> <JCHEM_REFRACTIVITY>
94.8049

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gardenin B

> <JCHEM_VEBER_RULE>
0

$$$$