Mrv0541 02241219102D          

 34 39  0  0  0  0            999 V2000
   -0.8277   -1.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1128   -2.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6008   -1.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157   -2.0692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157    1.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157    0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6008    0.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1128    0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1128   -0.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8277   -0.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658   -0.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3624    2.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0306    1.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6975    2.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431    2.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182    2.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0306    0.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442    0.4056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442   -0.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592   -0.8318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4725   -0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2768   -0.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6343   -1.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2768   -1.9867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4592   -1.2443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0132   -1.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6008   -0.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157   -0.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0306   -0.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157   -1.2443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8299   -2.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4725   -2.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8277   -2.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8277    0.8180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 27  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 29  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 32  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB014790

> <DATABASE_NAME>
foodb

> <SMILES>
CC12CC(O)C3C4(C)C=CC(=O)OC(C)(C)C4CC(=O)C3(C)C11OC1C(=O)OC2C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H30O8/c1-22(2)15-10-16(28)25(5)18(23(15,3)8-6-17(29)33-22)14(27)11-24(4)19(13-7-9-31-12-13)32-21(30)20-26(24,25)34-20/h6-9,12,14-15,18-20,27H,10-11H2,1-5H3

> <INCHI_KEY>
OZGKITZRRFNYRV-UHFFFAOYSA-N

> <FORMULA>
C26H30O8

> <MOLECULAR_WEIGHT>
470.5116

> <EXACT_MASS>
470.194067936

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
48.05923142827898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(furan-3-yl)-10-hydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icos-13-ene-5,15,20-trione

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.5735543583333342

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.348872050156228

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.854343021490454

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8617751406045553

> <JCHEM_POLAR_SURFACE_AREA>
115.57000000000001

> <JCHEM_REFRACTIVITY>
117.77889999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(furan-3-yl)-10-hydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.0²,⁴.0²,⁸.0¹²,¹⁸]icos-13-ene-5,15,20-trione

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB014790

> <GENERIC_NAME>
Zapoterin

$$$$