Mrv0541 02241212582D          

 27 29  0  0  0  0            999 V2000
   -3.8598    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5743   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5743   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8598   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1454   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1454   -0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4309    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4309   -1.4438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7164   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7164   -0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1454    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2888   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8598   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0020    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8598   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329   -0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2594   -2.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4389   -2.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033   -1.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2964   -1.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0264   -3.0514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2875    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2875    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4270   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1415    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2875   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  6  0  0  0
  1 11  1  1  0  0  0
  3 12  1  1  0  0  0
  4 13  1  1  0  0  0
 10 14  1  1  0  0  0
  4 15  1  6  0  0  0
  6 16  1  1  0  0  0
  9 19  1  1  0  0  0
  9  8  1  0  0  0  0
  8 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 18 21  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB005709

> <DATABASE_NAME>
foodb

> <SMILES>
C\C=C(\C)C(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2C[C@H](O)C(C)(O)C[C@H]2OC(=O)C(=C)[C@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O7/c1-6-10(2)17(22)25-13-9-20(5)15(27-20)7-14(21)19(4,24)8-12-16(13)11(3)18(23)26-12/h6,12-16,21,24H,3,7-9H2,1-2,4-5H3/b10-6-/t12-,13-,14+,15-,16+,19+,20+/m1/s1

> <INCHI_KEY>
OFNWVOIJEOVYPP-CFUPXWRKSA-N

> <FORMULA>
C20H28O7

> <MOLECULAR_WEIGHT>
380.4321

> <EXACT_MASS>
380.18350325

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.654253692127504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,4R,6R,8S,11R)-8,9-dihydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.0⁴,⁶]tetradecan-2-yl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
1.346386014333334

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.055486142566114

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.645054556223918

> <JCHEM_PKA_STRONGEST_BASIC>
-3.24683168782423

> <JCHEM_POLAR_SURFACE_AREA>
105.59

> <JCHEM_REFRACTIVITY>
96.40119999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4R,6R,8S,11R)-8,9-dihydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.0⁴,⁶]tetradecan-2-yl (2Z)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB005709

> <GENERIC_NAME>
Argophyllin A

$$$$