Mrv0541 02241211522D          

 25 28  0  0  0  0            999 V2000
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   -0.3534    0.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603   -0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    0.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    0.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684   -0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684   -1.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3603   -1.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847    0.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5026   -0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7847   -1.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684    0.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847    0.9790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0725   -1.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1972   -2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722   -2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684    1.3902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603    2.2152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026    0.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  2  0  0  0  0
  1 21  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
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  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB014571

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)C1=CC2=C(C(O)=C1O)C13CCCC(C)(C)C1C(OC3=O)C2O

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,14,16-17,21-23H,5-7H2,1-4H3

> <INCHI_KEY>
LCAZOMIGFDQMNC-UHFFFAOYSA-N

> <FORMULA>
C20H26O5

> <MOLECULAR_WEIGHT>
346.4174

> <EXACT_MASS>
346.178023942

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.7111679799055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,8-trihydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0²,⁷]hexadeca-2(7),3,5-trien-15-one

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
3.5783442653333317

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.767086792962694

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.179287230737058

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5082143272493838

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
92.71359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,8-trihydroxy-5-isopropyl-11,11-dimethyl-16-oxatetracyclo[7.5.2.0¹,¹⁰.0²,⁷]hexadeca-2(7),3,5-trien-15-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB014571

> <GENERIC_NAME>
Epirosmanol

$$$$