Mrv0541 05061308162D          

 38 42  0  0  0  0            999 V2000
    0.2010    0.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2879   -0.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0918    2.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2999   -0.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584    1.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901    1.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8614    1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6321   -0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1123    0.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8947    1.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9592    0.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3632   -0.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6893    0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9583    0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2350    1.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0335    0.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3597    1.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6106    0.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6248    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5353    0.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0778   -0.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    1.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9098   -0.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4809    1.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450    0.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3402    0.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3813   -0.1076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5179    2.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7827    1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4350    2.1419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9367    1.4507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5113   -0.6699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8832   -1.0161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3201    2.2589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1308    0.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7862   -0.1924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2091   -0.3228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643   -0.3069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 11  1  1  0  0  0  0
 11  5  1  0  0  0  0
 12  2  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  2  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  0  0  0  0
 15  7  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 11  1  0  0  0  0
 20 18  1  0  0  0  0
 22  3  1  0  0  0  0
 22 10  1  0  0  0  0
 22 15  1  0  0  0  0
 23  4  1  0  0  0  0
 23 13  1  0  0  0  0
 23 21  1  0  0  0  0
 24  6  1  0  0  0  0
 24 22  1  0  0  0  0
 25 10  1  0  0  0  0
 25 23  1  0  0  0  0
 26 19  1  0  0  0  0
 26 21  1  0  0  0  0
 26 24  1  0  0  0  0
 27  8  1  0  0  0  0
 28 15  2  0  0  0  0
 29 16  1  0  0  0  0
 30 17  1  0  0  0  0
 31 18  1  0  0  0  0
 32 19  1  0  0  0  0
 33 21  2  0  0  0  0
 34 24  1  0  0  0  0
 35 25  1  0  0  0  0
 36  9  1  0  0  0  0
 36 20  1  0  0  0  0
 37 14  1  0  0  0  0
 37 20  1  0  0  0  0
 38 25  1  0  0  0  0
 38 26  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029101

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(COC1OC(CO)C(O)C(O)C1O)C1=CC(=O)C2(C)CC3(O)OC4(C(O)C(C)CCC24O)C(=O)C13C

> <INCHI_IDENTIFIER>
InChI=1S/C26H38O12/c1-11-5-6-24(34)22(3)10-25(35)23(4,21(33)26(24,38-25)19(11)32)13(7-15(22)28)12(2)9-36-20-18(31)17(30)16(29)14(8-27)37-20/h7,11-12,14,16-20,27,29-32,34-35H,5-6,8-10H2,1-4H3

> <INCHI_KEY>
UUAKLIKPAJSLHI-UHFFFAOYSA-N

> <FORMULA>
C26H38O12

> <MOLECULAR_WEIGHT>
542.5727

> <EXACT_MASS>
542.23632668

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
54.81744725557378

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6,9-trihydroxy-1,5,10-trimethyl-11-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-8-oxatetracyclo[7.4.1.1⁷,¹⁰.0²,⁷]pentadec-11-ene-13,15-dione

> <ALOGPS_LOGP>
-0.71

> <JCHEM_LOGP>
-0.917223291333336

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.167171930580073

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.290755113525858

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083413133809

> <JCHEM_POLAR_SURFACE_AREA>
203.43999999999997

> <JCHEM_REFRACTIVITY>
127.94269999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,9-trihydroxy-1,5,10-trimethyl-11-(1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propan-2-yl)-8-oxatetracyclo[7.4.1.1⁷,¹⁰.0²,⁷]pentadec-11-ene-13,15-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cinncassiol C1 19-glucoside

$$$$