Mrv0541 02241211072D          

 25 28  0  0  0  0            999 V2000
   -2.4992   -0.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992   -1.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847   -1.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -1.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847    0.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558   -1.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558   -0.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0675    0.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0675    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558    1.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0716    1.4412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3558    2.2672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833    1.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7833    2.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3718   -2.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
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  5 10  1  0  0  0  0
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  8  9  1  0  0  0  0
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  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
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M  END
> <DATABASE_ID>
FDB015588

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)C1=CC2=C(C(O)=C1O)C13CCCC(C)(C)C1C(O)C2OC3=O

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

> <INCHI_KEY>
UXVPWKDITRJELA-UHFFFAOYSA-N

> <FORMULA>
C20H26O5

> <MOLECULAR_WEIGHT>
346.4174

> <EXACT_MASS>
346.178023942

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.70515924772026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,9-trihydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[6.6.2.0¹,¹⁰.0²,⁷]hexadeca-2(7),3,5-trien-15-one

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
3.5783442653333317

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.800377378219526

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.17673808522416

> <JCHEM_PKA_STRONGEST_BASIC>
-3.346079333490808

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
92.7136

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,9-trihydroxy-5-isopropyl-11,11-dimethyl-16-oxatetracyclo[6.6.2.0¹,¹⁰.0²,⁷]hexadeca-2(7),3,5-trien-15-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB015588

> <GENERIC_NAME>
Isorosmanol

$$$$