Mrv0541 05061305302D          

 30 33  0  0  0  0            999 V2000
   -2.3645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1715   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1715    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5855    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1730   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9355    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11 10  2  0  0  0  0
 14  1  1  0  0  0  0
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 30 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024800

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CC(=O)C1=C2OC(C)(C)C=CC2=C2OC(=O)C=C(C3=CC=CC=C3)C2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H24O5/c1-14(2)12-18(26)21-22(28)20-17(15-8-6-5-7-9-15)13-19(27)29-23(20)16-10-11-25(3,4)30-24(16)21/h5-11,13-14,28H,12H2,1-4H3

> <INCHI_KEY>
VSDJRZADBKXDHP-UHFFFAOYSA-N

> <FORMULA>
C25H24O5

> <MOLECULAR_WEIGHT>
404.4551

> <EXACT_MASS>
404.162373878

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
43.669721861229625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-8,8-dimethyl-6-(3-methylbutanoyl)-4-phenyl-2H,8H-pyrano[2,3-f]chromen-2-one

> <ALOGPS_LOGP>
5.24

> <JCHEM_LOGP>
5.453387400333334

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.75520512937853

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.38195303663552

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9656967632996905

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
125.65489999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mammeigin

> <JCHEM_VEBER_RULE>
0

> <NAME>
Mammeigin

> <CAS>
2289-11-4

$$$$