Mrv0541 05061307262D          

 25 29  0  0  0  0            999 V2000
    7.6127   -1.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5027   -2.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6080   -1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3192   -3.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3925   -1.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1398   -3.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7724   -1.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5930   -1.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507   -2.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3108   -0.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4371   -2.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2880   -1.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831   -2.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0060   -1.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6242   -2.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8351   -2.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675   -1.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1625   -2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9291   -2.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8264   -1.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3473   -2.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -0.9166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1313   -1.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5499   -2.9367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4447   -2.7266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  8  7  2  0  0  0  0
 11  3  1  0  0  0  0
 11  9  2  0  0  0  0
 12  7  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 15 12  2  0  0  0  0
 16  9  1  0  0  0  0
 16 14  2  0  0  0  0
 17 12  1  0  0  0  0
 17 13  2  0  0  0  0
 18 13  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 19  8  1  0  0  0  0
 20 10  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  1  0  0  0  0
 21 11  1  0  0  0  0
 22 20  1  0  0  0  0
 23 10  1  0  0  0  0
 23 17  1  0  0  0  0
 24 16  1  0  0  0  0
 24 18  1  0  0  0  0
 25 15  1  0  0  0  0
 25 19  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012096

> <DATABASE_NAME>
foodb

> <SMILES>
CC1(C)OC2=C(C=C1)C1=C(C=C2)C2OC3=C(C=CC(O)=C3)C2(O)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O5/c1-19(2)8-7-12-15(25-19)6-4-13-17(12)23-10-20(22)14-5-3-11(21)9-16(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3

> <INCHI_KEY>
YIFYYPKWOQSCRI-UHFFFAOYSA-N

> <FORMULA>
C20H18O5

> <MOLECULAR_WEIGHT>
338.3539

> <EXACT_MASS>
338.115423686

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.626105401095415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosa-1(13),4(9),5,7,14(19),15,20-heptaene-6,10-diol

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
2.9123376819999995

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.154507231413769

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.396141206226131

> <JCHEM_PKA_STRONGEST_BASIC>
-4.094360765812266

> <JCHEM_POLAR_SURFACE_AREA>
68.15

> <JCHEM_REFRACTIVITY>
92.07920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosa-1(13),4(9),5,7,14(19),15,20-heptaene-6,10-diol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB012096

> <GENERIC_NAME>
Glyceollin I

$$$$