Mrv0541 05061310572D          

 38 43  0  0  0  0            999 V2000
    0.9678    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7908    2.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671    0.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0288    0.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0867    2.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1334   -1.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1743    0.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867   -0.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0405    1.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059    1.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2519    1.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3292    1.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5361    1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8901    0.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3582    2.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7573    1.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7863    2.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7637   -0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9564   -1.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7715   -0.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3025   -0.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4795   -0.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1177    0.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0749    1.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5789    0.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3182   -2.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4176   -0.9758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2327   -0.1770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6644   -1.4304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0184   -1.3157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053    0.1672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3513    0.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9485   -0.8037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5325    0.9754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5794    2.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2171    1.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5830    2.4147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019    0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
 10  1  1  0  0  0  0
 10  3  2  0  0  0  0
 11  2  1  0  0  0  0
 12  4  2  0  0  0  0
 13  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14  3  1  0  0  0  0
 14 11  2  0  0  0  0
 15  5  2  0  0  0  0
 15 12  1  0  0  0  0
 16  4  1  0  0  0  0
 17  5  1  0  0  0  0
 17 16  2  0  0  0  0
 18  8  1  0  0  0  0
 19  6  1  0  0  0  0
 20  6  1  0  0  0  0
 21 18  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 11  1  0  0  0  0
 24 13  1  0  0  0  0
 25 23  1  0  0  0  0
 26 19  2  0  0  0  0
 27 19  1  0  0  0  0
 28 20  2  0  0  0  0
 29 21  1  0  0  0  0
 30 22  1  0  0  0  0
 31 23  1  0  0  0  0
 32  7  1  0  0  0  0
 32 14  1  0  0  0  0
 33  8  1  0  0  0  0
 33 20  1  0  0  0  0
 34  9  1  0  0  0  0
 34 16  1  0  0  0  0
 35  9  1  0  0  0  0
 35 17  1  0  0  0  0
 36 10  1  0  0  0  0
 36 25  1  0  0  0  0
 37 15  1  0  0  0  0
 37 24  1  0  0  0  0
 38 18  1  0  0  0  0
 38 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032575

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1C(COC(=O)CC(O)=O)OC(OC2=CC3=C(C=C2)C2OC4=CC5=C(OCO5)C=C4C2CO3)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H24O13/c26-19(27)6-20(28)33-8-18-21(29)22(30)23(31)25(38-18)36-10-1-2-11-14(3-10)32-7-13-12-4-16-17(35-9-34-16)5-15(12)37-24(11)13/h1-5,13,18,21-25,29-31H,6-9H2,(H,26,27)

> <INCHI_KEY>
ZHXRWFOBROFZAC-UHFFFAOYSA-N

> <FORMULA>
C25H24O13

> <MOLECULAR_WEIGHT>
532.4503

> <EXACT_MASS>
532.121690854

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
50.96406814622962

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-oxo-3-[(3,4,5-trihydroxy-6-{5,7,11,19-tetraoxapentacyclo[10.8.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]icosa-2,4(8),9,13(18),14,16-hexaen-16-yloxy}oxan-2-yl)methoxy]propanoic acid

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
0.35541389266666695

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.201707345883293

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.399538612934885

> <JCHEM_PKA_STRONGEST_BASIC>
-3.64910302537729

> <JCHEM_POLAR_SURFACE_AREA>
179.66999999999996

> <JCHEM_REFRACTIVITY>
120.00479999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-oxo-3-[(3,4,5-trihydroxy-6-{5,7,11,19-tetraoxapentacyclo[10.8.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]icosa-2,4(8),9,13(18),14,16-hexaen-16-yloxy}oxan-2-yl)methoxy]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
6'-Malonyltrifolirhizin

> <CAS>
135574-57-1

$$$$