Mrv0541 02241221422D          

 25 29  0  0  1  0            999 V2000
    6.8079   -0.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4995    0.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4713    0.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7432    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0432    0.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3151    1.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6151    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432   -0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3714   -0.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0713   -0.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7995   -0.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8678   -0.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3604    0.2961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8222    0.9797    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4612    1.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6382    1.7797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1763    1.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5374    0.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755   -0.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2526   -0.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1085    0.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3534    1.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314    0.5289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3530    1.6113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3066    0.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
  8 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 14 24  1  1  0  0  0
  2 25  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB007156

> <DATABASE_NAME>
foodb

> <SMILES>
CC1(C)OC2=CC3=C(C=C2C=C1)[C@@]1(O)COC2=C(C=CC(O)=C2)[C@H]1O3

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O5/c1-19(2)6-5-11-7-14-17(9-15(11)25-19)24-18-13-4-3-12(21)8-16(13)23-10-20(14,18)22/h3-9,18,21-22H,10H2,1-2H3/t18-,20+/m1/s1

> <INCHI_KEY>
ZBTYHECJEINCMD-QUCCMNQESA-N

> <FORMULA>
C20H18O5

> <MOLECULAR_WEIGHT>
338.3539

> <EXACT_MASS>
338.115423686

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.43088113196191

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,13R)-7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁴,¹⁹]henicosa-2(11),3,5,9,14(19),15,17-heptaene-1,17-diol

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
2.9123376819999995

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.055970665520434

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.413429647094496

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1009289875580235

> <JCHEM_POLAR_SURFACE_AREA>
68.15

> <JCHEM_REFRACTIVITY>
92.07920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,13R)-7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.0²,¹¹.0⁴,⁹.0¹⁴,¹⁹]henicosa-2(11),3,5,9,14(19),15,17-heptaene-1,17-diol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB007156

> <GENERIC_NAME>
Tuberosin

$$$$