Mrv1533004191520502D          

 31 35  0  0  0  0            999 V2000
    0.2391    3.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0055    3.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1244    2.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8908    2.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097    1.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7761    1.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4237    1.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1901    1.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9299    1.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5059    1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3302    1.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708    0.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5952    0.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3871   -0.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5628   -0.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1222    0.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3090    0.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6614    0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7802   -0.8086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949    0.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2474   -0.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3662   -1.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809    0.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8333   -0.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0669   -0.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353    0.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4429    1.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5956    1.2289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3621    0.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531    3.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
  5 30  1  0  0  0  0
 23 30  2  0  0  0  0
  2 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0056618

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC1=C2OC3=C(C4=CC=C(O)C=C4O3)C(=O)C2=C(O)C2=C1OC(C)(C)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C25H22O6/c1-12(2)5-7-16-22-15(9-10-25(3,4)31-22)20(27)19-21(28)18-14-8-6-13(26)11-17(14)29-24(18)30-23(16)19/h5-6,8-11,26-27H,7H2,1-4H3

> <INCHI_KEY>
ZRHZEZGNBCGSBJ-UHFFFAOYSA-N

> <FORMULA>
C25H22O6

> <MOLECULAR_WEIGHT>
418.445

> <EXACT_MASS>
418.141638428

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
45.78623844697934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,21-dihydroxy-17,17-dimethyl-14-(3-methylbut-2-en-1-yl)-10,12,16-trioxapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁵,²⁰]henicosa-1(21),3(11),4,6,8,13,15(20),18-octaen-2-one

> <ALOGPS_LOGP>
4.63

> <JCHEM_LOGP>
5.8801143876666675

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.146761433015818

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.086092397451344

> <JCHEM_PKA_STRONGEST_BASIC>
-3.02648991364772

> <JCHEM_POLAR_SURFACE_AREA>
89.13000000000001

> <JCHEM_REFRACTIVITY>
117.50869999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
millettin

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0056618

> <GENERIC_NAME>
Millettin

$$$$