Mrv0541 05061305152D          

 33 37  0  0  0  0            999 V2000
   -1.3184    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -0.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6004    3.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6004    2.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934    0.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941    0.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309    0.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    4.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559    2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
 11  1  2  0  0  0  0
 11  2  1  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 10  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 18 14  1  0  0  0  0
 19 16  2  0  0  0  0
 19 17  1  0  0  0  0
 20 18  2  0  0  0  0
 21 13  2  0  0  0  0
 21 20  1  0  0  0  0
 22 15  1  0  0  0  0
 22 19  1  0  0  0  0
 23 18  1  0  0  0  0
 24 15  2  0  0  0  0
 24 20  1  0  0  0  0
 25 13  1  0  0  0  0
 25 23  2  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26  7  1  0  0  0  0
 27 16  1  0  0  0  0
 28 21  1  0  0  0  0
 29 22  2  0  0  0  0
 30 23  1  0  0  0  0
 31  5  1  0  0  0  0
 31 12  1  0  0  0  0
 32 17  1  0  0  0  0
 32 24  1  0  0  0  0
 33 25  1  0  0  0  0
 33 26  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024493

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(O)=C2C(OC3=C(CC(C(C)=C)C4=C3C(O)=C3C=CC(C)(C)OC3=C4O)C2=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H24O7/c1-11(2)14-10-15-22(29)19-16(27)8-12(31-5)9-17(19)32-24(15)20-18(14)23(30)25-13(21(20)28)6-7-26(3,4)33-25/h6-9,14,27-28,30H,1,10H2,2-5H3

> <INCHI_KEY>
CNWSDOLXOOXOCZ-UHFFFAOYSA-N

> <FORMULA>
C26H24O7

> <MOLECULAR_WEIGHT>
448.4646

> <EXACT_MASS>
448.152203122

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
47.63830956611257

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,10,14-trihydroxy-8-methoxy-2,2-dimethyl-13-(prop-1-en-2-yl)-2,11,12,13-tetrahydro-1,6-dioxapentaphen-11-one

> <ALOGPS_LOGP>
4.44

> <JCHEM_LOGP>
4.565848292666667

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.849944337725407

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.248447395431834

> <JCHEM_PKA_STRONGEST_BASIC>
-4.551989151354988

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
124.84229999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
artonol E

> <JCHEM_VEBER_RULE>
0

> <NAME>
Artonol E

> <CAS>
186824-61-3

$$$$