Obacunone
  Mrv2104 06072104192D          

 33 38  0  0  1  0            999 V2000
    1.0012    1.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2619    1.0297    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8094    1.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176    1.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784    0.6986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6866    0.5331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3681    1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1360    1.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9571    1.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5316    0.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3143    0.9738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4270   -0.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7219   -0.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2964   -1.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2725   -1.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9474   -0.2496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3999   -0.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917   -0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0442   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3309    0.0815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2508   -0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5227    0.2470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7835   -0.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752   -0.3702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1670   -0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804   -0.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938    0.5780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4537    1.1952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1929    1.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936    2.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5997    3.0520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830    3.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6729    2.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  6  0  0  0
 24 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
  2 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 29 33  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000180

> <DATABASE_NAME>
phytohub

> <SMILES>
C[C@@]12CC[C@@H]3[C@@]4(C)C=CC(=O)OC(C)(C)[C@@H]4CC(=O)[C@@]3(C)[C@]11O[C@@H]1C(=O)O[C@H]2C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H30O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3/t15-,16+,19+,20-,23-,24+,25+,26-/m1/s1

> <INCHI_KEY>
MAYJEFRPIKEYBL-OASIGRBWSA-N

> <FORMULA>
C26H30O7

> <MOLECULAR_WEIGHT>
454.519

> <EXACT_MASS>
454.199153306

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3361256158737076e-10

> <JCHEM_AVERAGE_POLARIZABILITY>
47.04394128321587

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,4S,7S,8S,11R,12R,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.0^{2,4}.0^{2,8}.0^{12,18}]icos-13-ene-5,15,20-trione

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
3.882319155333332

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.63172958869265

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8727490624590906

> <JCHEM_POLAR_SURFACE_AREA>
95.34

> <JCHEM_REFRACTIVITY>
116.18639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,7S,8S,11R,12R,18R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.0^{2,4}.0^{2,8}.0^{12,18}]icos-13-ene-5,15,20-trione

> <JCHEM_VEBER_RULE>
0

$$$$