Mrv1909 11281915292D          

 32 33  0  0  0  0            999 V2000
    0.3469    1.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474    0.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3469    2.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0510    1.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474   -0.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0510    3.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3773    3.0462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617    1.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0510    0.5313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7616   -0.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3401   -0.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617    2.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456    2.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5199    1.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7616   -1.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5198   -0.5313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3401   -1.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774   -0.5313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5199    3.0462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442    1.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5199    0.5077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474   -2.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5468   -2.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051   -2.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4856   -1.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9414    1.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474   -3.0462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2543   -1.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5468   -3.0462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6657    1.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9718   -2.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6657   -1.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  2  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 20 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  2  0  0  0  0
 26 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
  8 12  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13567

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCC(=O)C1=C(O)C=C(OC)C(CC2=C(O)C(C)(C)C(O)=C(C(=O)CCC)C2=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H30O8/c1-6-8-14(25)18-16(27)11-17(32-5)12(20(18)28)10-13-21(29)19(15(26)9-7-2)23(31)24(3,4)22(13)30/h11,27-28,30-31H,6-10H2,1-5H3

> <INCHI_KEY>
GAHOBHHMYUYJDT-UHFFFAOYSA-N

> <FORMULA>
C24H30O8

> <MOLECULAR_WEIGHT>
446.496

> <EXACT_MASS>
446.194067926

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
46.75371706427746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-butanoyl-6-[(3-butanoyl-2,4-dihydroxy-6-methoxyphenyl)methyl]-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
5.003060034000001

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.505301164498919

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.458469176841047

> <JCHEM_PKA_STRONGEST_BASIC>
-4.661211986342115

> <JCHEM_POLAR_SURFACE_AREA>
141.36

> <JCHEM_REFRACTIVITY>
121.20439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iodoxamate meglumine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13567

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Desaspidin

> <SYNONYMS>
Desaspidin; Desaspidina; Desaspidine; Desaspidinum; Rosapin

$$$$