Mrv0541 02241220192D          

 28 30  0  0  0  0            999 V2000
   -2.2982   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0127   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693   -0.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693   -2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548   -1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5597    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9886   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9886    0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982    0.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7272   -0.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7272   -2.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982   -3.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693   -3.2116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031    0.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031    1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031   -1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4416   -1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7272   -3.2116    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
  7  6  1  0  0  0  0
  5  6  1  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  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  8 21  2  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 26  1  0  0  0  0
 17 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048837

> <DATABASE_NAME>
NP-MRD

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

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

> <INCHI_KEY>
DOFJNFPSMUCECH-UHFFFAOYSA-N

> <FORMULA>
C20H20O8

> <MOLECULAR_WEIGHT>
388.368

> <EXACT_MASS>
388.115817616

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
39.76483168871021

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
2.525463448666666

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.911619664383473

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.664364385317024

> <JCHEM_PKA_STRONGEST_BASIC>
-4.218012913231579

> <JCHEM_POLAR_SURFACE_AREA>
92.68

> <JCHEM_REFRACTIVITY>
101.26809999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
demethylnobiletin

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0048837

> <GENERIC_NAME>
Demethylnobiletin

$$$$