Mrv0541 05061307382D          

 24 28  0  0  0  0            999 V2000
    7.3066    2.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5271    1.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1740    2.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9810    2.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6749   -0.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4818    0.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4397    2.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2466    2.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7458   -0.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220    1.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1228    0.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2359    1.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1847    1.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978    0.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7368    0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839    0.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3778    1.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    1.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7987    1.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850    1.9931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9388    0.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103    1.7919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5437    1.0369    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
  8  7  2  0  0  0  0
 11  3  1  0  0  0  0
 11  9  2  0  0  0  0
 12  5  1  0  0  0  0
 13  4  1  0  0  0  0
 14  7  1  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16  6  1  0  0  0  0
 16 14  2  0  0  0  0
 17  9  1  0  0  0  0
 17 13  2  0  0  0  0
 18 12  2  0  0  0  0
 18 14  1  0  0  0  0
 19 13  1  0  0  0  0
 19 15  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20  8  1  0  0  0  0
 21 11  1  0  0  0  0
 22 10  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 16  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012460

> <DATABASE_NAME>
foodb

> <SMILES>
CC1(C)OC2=C(C=C1)C1=C(C=C2)C2COC3=C(C=CC(O)=C3)C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O4/c1-20(2)8-7-14-16(24-20)6-5-12-15-10-22-17-9-11(21)3-4-13(17)19(15)23-18(12)14/h3-9,15,19,21H,10H2,1-2H3

> <INCHI_KEY>
LWTDZKXXJRRKDG-UHFFFAOYSA-N

> <FORMULA>
C20H18O4

> <MOLECULAR_WEIGHT>
322.3545

> <EXACT_MASS>
322.120509064

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.66484454859216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
3.5675180639999997

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.420753775274274

> <JCHEM_PKA_STRONGEST_BASIC>
-4.422821908958812

> <JCHEM_POLAR_SURFACE_AREA>
47.92

> <JCHEM_REFRACTIVITY>
90.99130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.0²,¹¹.0⁵,¹⁰.0¹⁴,¹⁹]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB012460

> <GENERIC_NAME>
Phaseollin

$$$$