Mrv0541 05061308382D          

 35 41  0  0  0  0            999 V2000
    2.1435   -1.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6199   -1.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3715   -4.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1269   -4.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5788   -2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9219   -2.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0577   -4.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4752   -3.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5283   -5.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5042   -1.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2503   -5.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1612   -2.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2678   -4.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0575   -3.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2969   -3.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6108   -4.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5447   -3.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932   -4.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829   -4.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0866   -1.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3260   -1.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7145   -3.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8793   -3.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7436   -2.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399   -2.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2223   -2.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4326   -4.6058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2839   -4.7067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1903   -0.8329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8473   -1.3319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5585   -3.6909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0293   -6.0613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502   -4.7853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -2.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -4.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  2  0  0  0  0
 12  6  2  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19 17  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21 20  1  0  0  0  0
 22  3  1  0  0  0  0
 22  8  1  0  0  0  0
 22 14  1  0  0  0  0
 22 16  1  0  0  0  0
 23  4  1  0  0  0  0
 24 10  1  0  0  0  0
 24 20  1  0  0  0  0
 25 15  1  0  0  0  0
 25 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 17  1  0  0  0  0
 26 21  1  0  0  0  0
 26 23  1  0  0  0  0
 27 18  2  0  0  0  0
 28 19  2  0  0  0  0
 29 20  2  0  0  0  0
 30 24  1  0  0  0  0
 31 25  1  0  0  0  0
 32  9  1  0  0  0  0
 32 11  1  0  0  0  0
 33 16  1  0  0  0  0
 33 18  1  0  0  0  0
 34 17  1  0  0  0  0
 34 26  1  0  0  0  0
 35 19  1  0  0  0  0
 35 23  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB014400

> <DATABASE_NAME>
foodb

> <SMILES>
CC12OC(=O)C3OC13C(C)(C)C(=O)C1(O)CC3=CCCC4(C)C(OC(=O)C(=C34)C21O)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H26O9/c1-21(2)20(29)24(30)10-12-6-5-8-22(3)14(12)15(18(27)33-16(22)13-7-9-32-11-13)25(24,31)23(4)26(21)17(34-26)19(28)35-23/h6-7,9,11,16-17,30-31H,5,8,10H2,1-4H3

> <INCHI_KEY>
BATTZJIKLZSIAU-UHFFFAOYSA-N

> <FORMULA>
C26H26O9

> <MOLECULAR_WEIGHT>
482.4792

> <EXACT_MASS>
482.15768243

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
47.53870209998039

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
18-(furan-3-yl)-2,11-dihydroxy-3,9,9,17-tetramethyl-4,7,19-trioxahexacyclo[11.7.1.0²,¹¹.0³,⁸.0⁶,⁸.0¹⁷,²¹]henicosa-1(21),13-diene-5,10,20-trione

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
1.8801818813333333

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.689707105267313

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.330872021483968

> <JCHEM_PKA_STRONGEST_BASIC>
-3.161934552614969

> <JCHEM_POLAR_SURFACE_AREA>
135.8

> <JCHEM_REFRACTIVITY>
117.13519999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
18-(furan-3-yl)-2,11-dihydroxy-3,9,9,17-tetramethyl-4,7,19-trioxahexacyclo[11.7.1.0²,¹¹.0³,⁸.0⁶,⁸.0¹⁷,²¹]henicosa-1(21),13-diene-5,10,20-trione

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB014400

> <GENERIC_NAME>
Dukunolide A

$$$$