Mrv0541 05061305292D          

 25 29  0  0  0  0            999 V2000
    8.0027    1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4414    0.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9671    2.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7900    2.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5139    2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2139    2.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0858    2.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0679    0.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0296    0.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756    0.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7858    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6060    1.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2519    1.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3296    1.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7577    1.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8908    0.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3577    2.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0748    1.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1858    1.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5367    1.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169    1.5336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0675    0.4512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3527    0.2828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5822    2.4169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4577    0.8255    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  4  1  0  0  0  0
 14  9  1  0  0  0  0
 15  9  2  0  0  0  0
 15 11  1  0  0  0  0
 16  8  1  0  0  0  0
 16 13  2  0  0  0  0
 17  7  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>
FDB002706

> <DATABASE_NAME>
foodb

> <SMILES>
CC1(C)OC2=CC3=C(OC4C5=C(OCC34O)C=C(O)C=C5)C=C2C=C1

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

> <INCHI_KEY>
KVUZVBGGLCNPQI-UHFFFAOYSA-N

> <FORMULA>
C20H18O5

> <MOLECULAR_WEIGHT>
338.3539

> <EXACT_MASS>
338.115423686

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.757187198279276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,6-dimethyl-5,12,20-trioxapentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁴,¹⁹]henicosa-2(11),3,7,9,14(19),15,17-heptaene-1,17-diol

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
2.9123376819999995

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.015045890576696

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.413323383916369

> <JCHEM_PKA_STRONGEST_BASIC>
-4.118962689599624

> <JCHEM_POLAR_SURFACE_AREA>
68.15

> <JCHEM_REFRACTIVITY>
92.07920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,6-dimethyl-5,12,20-trioxapentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁴,¹⁹]henicosa-2(11),3,7,9,14(19),15,17-heptaene-1,17-diol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB002706

> <GENERIC_NAME>
6alpha-Hydroxyphaseollin

$$$$