Mrv0541 02241215162D          

 26 30  0  0  0  0            999 V2000
    2.8559   -1.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2472   -0.7433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6992   -0.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9562   -0.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951   -1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6430   -1.1343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4648   -1.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2472   -1.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    0.7433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128   -0.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867   -0.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1957   -0.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5475    1.9562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5475    1.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1175    0.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9388   -0.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4475   -1.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2301   -1.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475   -0.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7 25  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 12 21  1  0  0  0  0
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 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB015788

> <DATABASE_NAME>
foodb

> <SMILES>
CC12CC(OC(=O)C1CCC1(C)C2C2OC(=O)C1(O)C=C2)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h4-5,7-8,10,12-15,23H,3,6,9H2,1-2H3

> <INCHI_KEY>
AALLCALQGXXWNA-UHFFFAOYSA-N

> <FORMULA>
C20H22O6

> <MOLECULAR_WEIGHT>
358.3851

> <EXACT_MASS>
358.141638436

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.95971993956731

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.0²,¹¹.0³,⁸]hexadec-15-ene-7,13-dione

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
2.154485321666666

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.624383809380962

> <JCHEM_PKA_STRONGEST_BASIC>
-3.190311180978236

> <JCHEM_POLAR_SURFACE_AREA>
85.97000000000001

> <JCHEM_REFRACTIVITY>
90.22420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.0²,¹¹.0³,⁸]hexadec-15-ene-7,13-dione

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB015788

> <GENERIC_NAME>
Isocolumbin

$$$$