Mrv0541 05061305302D          

 30 32  0  0  0  0            999 V2000
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 12 11  1  0  0  0  0
 14  2  1  0  0  0  0
 14  3  1  0  0  0  0
 14 11  2  0  0  0  0
 15  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  9  2  0  0  0  0
 16 10  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  2  0  0  0  0
 18 16  1  0  0  0  0
 19 13  1  0  0  0  0
 20 18  1  0  0  0  0
 22 15  1  0  0  0  0
 22 21  1  0  0  0  0
 23 17  1  0  0  0  0
 23 21  2  0  0  0  0
 24 20  2  0  0  0  0
 24 21  1  0  0  0  0
 25 17  2  0  0  0  0
 25 20  1  0  0  0  0
 26 19  2  0  0  0  0
 27 22  2  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 19  1  0  0  0  0
 30 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024793

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H26O5/c1-5-15(4)22(27)21-23(28)17(12-11-14(2)3)25-20(24(21)29)18(13-19(26)30-25)16-9-7-6-8-10-16/h6-11,13,15,28-29H,5,12H2,1-4H3

> <INCHI_KEY>
YALRCXHVQYBSJC-UHFFFAOYSA-N

> <FORMULA>
C25H26O5

> <MOLECULAR_WEIGHT>
406.4709

> <EXACT_MASS>
406.178023942

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.8694889066183

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-6-(2-methylbutanoyl)-4-phenyl-2H-chromen-2-one

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
6.883732858

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.12656350387106

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.953907025586881

> <JCHEM_PKA_STRONGEST_BASIC>
-5.205489124478103

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
127.51109999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-6-(2-methylbutanoyl)-4-phenylchromen-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Mammea A/AB

> <CAS>
7058-70-0

$$$$