Mrv2104 02202312292D          

 26 27  0  0  0  0            999 V2000
    1.7410    0.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0266    0.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0266   -0.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410   -0.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555   -0.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555    0.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3121    0.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4023    0.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168    0.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8312    0.2562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168    1.4937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1699    0.6688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1699   -0.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5457    0.6687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5457    1.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2602    1.9062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9746    1.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9747    0.6687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2602    0.2561    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2602   -0.5688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6892    0.2562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8733    2.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1699    1.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1109    3.3274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7753    2.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9549    2.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 10  1  0  0  0  0
 14 10  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  6  0  0  0
 18 21  1  6  0  0  0
 16 22  1  6  0  0  0
 16 25  1  1  0  0  0
 12 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  3  24  25  26
M  SBL   1  1  24
M  SMT   1 CO2H
M  SAP   1  1  25  16  1
M  END
> <DATABASE_ID>
PHUB002453

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(C)C=CC(CCC(=O)O[C@@H]2C[C@@](O)(C[C@@H](O)[C@H]2O)C(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1/C18H24O8/c1-10-3-4-11(7-13(10)25-2)5-6-15(20)26-14-9-18(24,17(22)23)8-12(19)16(14)21/h3-4,7,12,14,16,19,21,24H,5-6,8-9H2,1-2H3,(H,22,23)/t12-,14-,16-,18+/s2

> <INCHI_KEY>
AXKVXNAEJCHSEK-JOAPWWBENA-N

> <FORMULA>
C18H24O8

> <MOLECULAR_WEIGHT>
368.382

> <EXACT_MASS>
368.147117733

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997366631172295

> <JCHEM_AVERAGE_POLARIZABILITY>
37.67922879828433

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-{[3-(3-methoxy-4-methylphenyl)propanoyl]oxy}cyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
0.38049418599999996

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.03765072325968

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4224792952928698

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2318165673658075

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
89.68399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-{[3-(3-methoxy-4-methylphenyl)propanoyl]oxy}cyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$