Mrv1909 11061922422D          

 39 40  0  0  0  0            999 V2000
   -0.0484    1.2841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8106    0.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1263    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0294    0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8106   -0.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0484   -0.8716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7137   -0.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0484    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3940    1.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7629    2.5216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6660    2.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3940   -1.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0484   -1.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7629   -2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7629   -2.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4773   -3.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0484   -3.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9513    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3638    0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1888    0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6013    1.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6013    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8544    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2669   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5044   -1.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5044    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2508    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6661    3.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3805    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137    0.9684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1263    1.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513    1.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3638    2.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1888    2.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6013    3.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6013    1.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388    0.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 28  1  1  0  0  0
  2  9  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 28  1  1  0  0  0
  3 18  1  0  0  0  0
  4 23  1  1  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 28 29  2  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 39  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
  4  7  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  1 32  1  0  0  0  0
 32  4  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01892

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C(=O)[C@@]12C(O)=C(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H52O4/c1-22(2)13-12-19-33(11)27(16-14-23(3)4)21-34(20-18-25(7)8)30(37)28(17-15-24(5)6)31(38)35(33,32(34)39)29(36)26(9)10/h13-15,18,26-27,38H,12,16-17,19-21H2,1-11H3/t27-,33+,34+,35-/m0/s1

> <INCHI_KEY>
IWBJJCOKGLUQIZ-HQKKAZOISA-N

> <FORMULA>
C35H52O4

> <MOLECULAR_WEIGHT>
536.797

> <EXACT_MASS>
536.386560154

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
63.752155638281955

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5S,6R,7S)-4-hydroxy-6-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-6-(4-methylpent-3-en-1-yl)-5-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione

> <ALOGPS_LOGP>
6.32

> <JCHEM_LOGP>
9.666358571

> <ALOGPS_LOGS>
-5.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.615648100719672

> <JCHEM_PKA_STRONGEST_BASIC>
-7.256126724498689

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
166.68250000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5S)-2-{4-amino-3H,4H,5H-pyrrolo[3,2-d]pyrimidin-7-yl}-5-[(methylsulfanyl)methyl]pyrrolidine-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01892

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01804

> <DRUG_GROUPS>
nutraceutical

> <GENERIC_NAME>
Hyperforin

> <SYNONYMS>
Hiperforina; Hyperforine

$$$$