Mrv1652303062020452D          

 28 32  0  0  1  0            999 V2000
    1.5204   -2.0384    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8058   -2.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8058   -3.2759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5204   -3.6884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2349   -3.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2349   -2.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8061   -4.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5206   -4.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0912   -2.8636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917   -5.3385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8060   -4.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5204   -1.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9329    0.0561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079    0.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530   -0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9493   -3.6885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8061   -5.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7599   -4.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5673   -3.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853   -3.6886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0976   -4.5137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5396   -5.0377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3467   -4.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7157   -4.1281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3689   -3.3795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8515   -5.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5204   -2.8633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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  8  1  0  0  0  0
  4  8  1  0  0  0  0
  3 11  1  1  0  0  0
  1 12  1  1  0  0  0
 15 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  1  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  2  0  0  0  0
  7 18  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 26  1  0  0  0  0
 24 27  2  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  6  0  0  0
 19 23  1  0  0  0  0
 26 19  1  0  0  0  0
  3 21  1  0  0  0  0
 21  9  1  6  0  0  0
 22  7  1  0  0  0  0
 22 10  1  1  0  0  0
 23 24  1  6  0  0  0
  4 28  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0035109

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12CC(=O)[C@]3([H])[C@H]4C[C@@H](C[C@@]3([H])[C@]1(C)C[C@H](OC2=O)C1=COC=C1)OC4=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H20O6/c1-19-7-15(9-2-3-23-8-9)25-18(22)13(19)6-14(20)16-11-4-10(5-12(16)19)24-17(11)21/h2-3,8,10-13,15-16H,4-7H2,1H3/t10-,11+,12+,13+,15-,16+,19-/m0/s1

> <INCHI_KEY>
FJCWYLRNGKSUCH-OXIVVSFQSA-N

> <FORMULA>
C19H20O6

> <MOLECULAR_WEIGHT>
344.363

> <EXACT_MASS>
344.125988364

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
33.80856123619262

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,5S,8S,10S,11R,13R)-8-(furan-3-yl)-10-methyl-7,14-dioxatetracyclo[11.2.1.0^{2,11}.0^{5,10}]hexadecane-3,6,15-trione

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
1.650765788

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.93171940252858

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8885688624459855

> <JCHEM_POLAR_SURFACE_AREA>
82.81

> <JCHEM_REFRACTIVITY>
84.2848

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5S,8S,10S,11R,13R)-8-(furan-3-yl)-10-methyl-7,14-dioxatetracyclo[11.2.1.0^{2,11}.0^{5,10}]hexadecane-3,6,15-trione

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0035109

> <GENERIC_NAME>
Diosbulbin D

> <SYNONYMS>
15,16-Epoxy-19-nor-6-oxo-13(16),14-clerodadiene-17,12:18,2-diolide; Diosbulbin D; Diosbulbin-D

$$$$