Mrv0541 05061307342D          

 25 29  0  0  0  0            999 V2000
    7.6991   -2.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5015   -1.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4754   -1.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534   -1.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8967   -2.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073   -2.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5477   -2.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2897   -2.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0920   -0.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325   -0.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3583   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436   -2.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0093   -1.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8995   -1.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6304   -1.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2815   -0.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9677   -2.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1988   -1.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9794   -1.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6604   -1.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343   -2.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0596   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431   -0.2516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7707   -2.5145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4410   -1.1943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  2  0  0  0  0
 11  5  1  0  0  0  0
 11  7  2  0  0  0  0
 12  3  1  0  0  0  0
 12  8  2  0  0  0  0
 13  7  1  0  0  0  0
 14  4  1  0  0  0  0
 15  9  2  0  0  0  0
 15 11  1  0  0  0  0
 16  9  1  0  0  0  0
 16 13  2  0  0  0  0
 17  8  1  0  0  0  0
 17 14  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  6  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 12  1  0  0  0  0
 22 20  1  0  0  0  0
 23 10  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  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>
FDB012347

> <DATABASE_NAME>
foodb

> <SMILES>
CC1(C)OC2=CC3=C(C=C2C=C1)C1OC2=C(C=CC(O)=C2)C1(O)CO3

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

> <INCHI_KEY>
DDJVLBCETGUEBO-UHFFFAOYSA-N

> <FORMULA>
C20H18O5

> <MOLECULAR_WEIGHT>
338.3539

> <EXACT_MASS>
338.115423686

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.924814752480096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-1(13),4(9),5,7,14,18,20-heptaene-6,10-diol

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
2.9123376819999995

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.152958764672919

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.396137605500058

> <JCHEM_PKA_STRONGEST_BASIC>
-4.095055229544539

> <JCHEM_POLAR_SURFACE_AREA>
68.15

> <JCHEM_REFRACTIVITY>
92.07920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-1(13),4(9),5,7,14,18,20-heptaene-6,10-diol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB012347

> <GENERIC_NAME>
Glyceollin II

$$$$