Mrv0541 05061305002D          

 51 56  0  0  0  0            999 V2000
    3.9764    4.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0382    3.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8498   -2.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6792    2.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2272   -3.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6364   -3.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5060   -0.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9342    2.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249   -2.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0520   -2.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6990   -0.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4908   -2.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879   -1.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347   -4.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238   -1.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8030    1.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641    0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2313    3.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429   -1.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0278   -4.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3743   -2.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1318   -3.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026   -1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4440    0.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3821    1.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839   -2.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9810   -1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3868   -3.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354   -1.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    1.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9190   -0.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    1.3170    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
    1.7260   -0.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0231    1.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6910   -1.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752    1.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    0.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2781    0.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5243   -4.8870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0628   -3.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8650    0.1163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -4.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7849   -0.5433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7412    2.0286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2197   -0.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    2.1016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6415   -0.4576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3203    2.5432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0851    0.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 11  7  2  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18  4  2  0  0  0  0
 19  3  1  0  0  0  0
 19 12  1  0  0  0  0
 19 13  2  0  0  0  0
 20  5  1  0  0  0  0
 20 14  2  0  0  0  0
 21  6  1  0  0  0  0
 21 15  2  0  0  0  0
 22  7  1  0  0  0  0
 22 16  2  0  0  0  0
 23  9  1  0  0  0  0
 24 10  1  0  0  0  0
 25 11  1  0  0  0  0
 26  8  1  0  0  0  0
 27 12  1  0  0  0  0
 27 23  1  0  0  0  0
 28 13  1  0  0  0  0
 29 14  1  0  0  0  0
 29 23  2  0  0  0  0
 30 15  1  0  0  0  0
 30 24  2  0  0  0  0
 31 16  1  0  0  0  0
 31 25  2  0  0  0  0
 32 17  2  0  0  0  0
 33 17  1  0  0  0  0
 34 27  1  0  0  0  0
 34 28  1  0  0  0  0
 35 28  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  2  0  0  0  0
 37 24  1  0  0  0  0
 37 34  1  0  0  0  0
 38 26  1  0  0  0  0
 38 36  1  0  0  0  0
 39 25  1  0  0  0  0
 39 26  2  0  0  0  0
 40 35  2  0  0  0  0
 40 36  1  0  0  0  0
 41 20  1  0  0  0  0
 42 21  1  0  0  0  0
 43 22  1  0  0  0  0
 44 29  1  0  0  0  0
 45 30  1  0  0  0  0
 46 31  1  0  0  0  0
 47 32  1  0  0  0  0
 48 33  1  0  0  0  0
 49 37  2  0  0  0  0
 50 38  2  0  0  0  0
 51 39  1  0  0  0  0
 51 40  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023681

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)=CCC1=C(OC2=C(C3C=C(C)CC(C3C(=O)C3=C(O)C=C(O)C=C3)C3=C(O)C=C(O)C=C3)C(O)=CC(O)=C2C1=O)C1=C(O)C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H36O11/c1-18(2)4-8-26-38(50)36-33(48)17-32(47)35(40(36)51-39(26)25-11-7-22(43)16-31(25)46)28-13-19(3)12-27(23-9-5-20(41)14-29(23)44)34(28)37(49)24-10-6-21(42)15-30(24)45/h4-7,9-11,13-17,27-28,34,41-48H,8,12H2,1-3H3

> <INCHI_KEY>
APPXYONGBIXGRO-UHFFFAOYSA-N

> <FORMULA>
C40H36O11

> <MOLECULAR_WEIGHT>
692.7072

> <EXACT_MASS>
692.225761994

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
71.96737696560857

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

> <ALOGPS_LOGP>
5.00

> <JCHEM_LOGP>
7.843794114

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.675948657561524

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.368521516987833

> <JCHEM_PKA_STRONGEST_BASIC>
-3.910758105267319

> <JCHEM_POLAR_SURFACE_AREA>
205.20999999999998

> <JCHEM_REFRACTIVITY>
192.6679000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-en-1-yl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Albanin F

> <CAS>
75629-19-5

$$$$