1892
  Mrv0541 02231215482D          

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    1.9212    1.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6059    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3484    1.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2634    2.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1116    1.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01892

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C(=O)C12C(O)=C(CC=C(C)C)C(=O)C(CC=C(C)C)(CC(CC=C(C)C)C1(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

> <INCHI_KEY>
InChIKey=IWBJJCOKGLUQIZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
64.08902663548044

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
536.386560152

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C35H52O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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_MASS>
536.785

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.034426732855696

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.315648055772691

> <JCHEM_PKA_STRONGEST_BASIC>
-6.597335540444267

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
166.68250000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01892

> <DRUG_GROUPS>
nutraceutical

> <GENERIC_NAME>
Hyperforin

> <SYNONYMS>
Hiperforina; Hyperforine

$$$$