Mrv1533004201501562D          

 25 28  0  0  0  0            999 V2000
    4.9524    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4794    1.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2498    1.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  4 20  2  0  0  0  0
 20 21  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 17 24  1  0  0  0  0
  5 24  2  0  0  0  0
 10 24  1  0  0  0  0
  6 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258413

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC2=C(C(O)=C3C(O)=C(O)C(O)=C4C(=O)C=C(C)C2=C34)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O6/c1-6-5-8(20)10-11-9(6)18-13(19(3,4)7(2)25-18)14(21)12(11)16(23)17(24)15(10)22/h5,7,21-24H,1-4H3

> <INCHI_KEY>
BTQBPLOITIIODY-UHFFFAOYSA-N

> <FORMULA>
C19H18O6

> <MOLECULAR_WEIGHT>
342.347

> <EXACT_MASS>
342.1103383

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
35.32189112617115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3,4,15-tetrahydroxy-8,12,13,13-tetramethyl-11-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadeca-1(15),2,4,7,9(16),10(14)-hexaen-6-one

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
3.6834555096666666

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.093394037170155

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.497751591494602

> <JCHEM_PKA_STRONGEST_BASIC>
-4.896542855396452

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
92.5361

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4,15-tetrahydroxy-8,12,13,13-tetramethyl-11-oxatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁴]hexadeca-1(15),2,4,7,9(16),10(14)-hexaen-6-one

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0258413

> <GENERIC_NAME>
(9R)-4,5,6,7-Tetrahydroxy-1,8,8,9-tetramethyl-9H-phenaleno[1,2-b]furan-3-one

$$$$