Mrv1718004121817472D          

 22 24  0  0  0  0            999 V2000
   -0.7235   -0.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7201    0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316   -1.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0086   -1.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017    0.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316    0.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499   -0.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316   -1.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0120   -1.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499    0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8613   -1.0243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4316    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8613    0.6288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5797   -0.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429    0.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4350    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498    1.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8613    1.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5797    1.8457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
  7 12  1  0  0  0  0
  9 11  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14008

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3

> <INCHI_KEY>
IHFBPDAQLQOCBX-UHFFFAOYSA-N

> <FORMULA>
C16H12O6

> <MOLECULAR_WEIGHT>
300.2629

> <EXACT_MASS>
300.063388116

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
29.8473689017132

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
2.5490178679999995

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.412233301520281

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.091060147517393

> <JCHEM_PKA_STRONGEST_BASIC>
-4.811140617550587

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
79.37710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hispidulin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14008

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Hispidulin

> <SYNONYMS>
4',5,7-Trihydroxy-6-methoxyflavone; Dinatin; Salvitin; Scutellarein 6-methyl ether

$$$$