Mrv0541 02241209412D          

 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  1  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
   -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
   -4.5743   -2.6813    0.0000 O   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
  6 15  1  1  0  0  0
  9 18  1  1  0  0  0
  9  8  1  0  0  0  0
  8 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 17 20  2  0  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB015628

> <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@H](CO)C[C@H]2OC(=O)C(=C)[C@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O7/c1-5-10(2)18(23)26-15-8-20(4)16(27-20)7-13(22)12(9-21)6-14-17(15)11(3)19(24)25-14/h5,12-17,21-22H,3,6-9H2,1-2,4H3/b10-5-/t12-,13-,14+,15+,16+,17-,20-/m0/s1

> <INCHI_KEY>
FWOAAAUYUVVHOD-FYYQHIOXSA-N

> <FORMULA>
C20H28O7

> <MOLECULAR_WEIGHT>
380.4321

> <EXACT_MASS>
380.18350325

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.878641842369476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
1.1833578956666666

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.58007861744192

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.68738267974889

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6301483258418843

> <JCHEM_POLAR_SURFACE_AREA>
105.58999999999999

> <JCHEM_REFRACTIVITY>
96.7466

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4R,6R,8S,9S,11R)-8-hydroxy-9-(hydroxymethyl)-4-methyl-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>
FDB015628

> <GENERIC_NAME>
Argophyllin B

$$$$