NP-MRD: Showing NP-Card for [(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(1s,2r,6r,7z,11e)-3-methylidene-4,13-dioxo-5,14-dioxatricyclo[10.2.1.0²,⁶]pentadeca-7,11-dien-8-yl]methoxy}oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate (NP0187202)

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Record Information

Version

2.0

Created at

2022-09-04 03:17:23 UTC

Updated at

2022-09-04 03:17:23 UTC

NP-MRD ID

NP0187202

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(1s,2r,6r,7z,11e)-3-methylidene-4,13-dioxo-5,14-dioxatricyclo[10.2.1.0²,⁶]pentadeca-7,11-dien-8-yl]methoxy}oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate

Description

[(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(1s,2r,6r,7z,11e)-3-methylidene-4,13-dioxo-5,14-dioxatricyclo[10.2.1.0²,⁶]pentadeca-7,11-dien-8-yl]methoxy}oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate is found in Urospermum picroides.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309042205172D          

 41 45  0  0  1  0            999 V2000
    3.6818   -1.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5434   -0.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8041    0.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0733   -0.2963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9237    0.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7370    1.0414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1784    1.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0027    1.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2813    0.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3143    1.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0397    0.8816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7427    1.3134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4681    0.9205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1711    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8966    0.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5995    1.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5770    2.2160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3250    0.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279    1.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0054    2.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7084    2.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4339    2.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1368    2.7257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4563    1.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7534    1.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4906    0.0958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2161   -0.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7877   -0.3360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8101   -1.1607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0622    0.0569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3593   -0.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4440    2.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2683    2.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    1.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2100    0.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3857    0.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9443    0.2770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6177   -0.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3484    0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0877   -0.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    0.3107    0.0000 C   0  0  1  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
  3  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
 13 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 11 30  1  0  0  0  0
 30 31  1  1  0  0  0
  8 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  2  0  0  0  0
 37 41  1  0  0  0  0
 41  2  1  1  0  0  0
  6 41  1  0  0  0  0
M  END


  Mrv1652309042205172D          

 41 45  0  0  1  0            999 V2000
    3.6818   -1.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5434   -0.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8041    0.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0733   -0.2963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9237    0.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7370    1.0414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1784    1.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0027    1.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2813    0.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3143    1.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0397    0.8816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7427    1.3134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4681    0.9205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1711    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8966    0.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5995    1.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5770    2.2160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3250    0.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279    1.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0054    2.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7084    2.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4339    2.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1368    2.7257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4563    1.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7534    1.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4906    0.0958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2161   -0.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7877   -0.3360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8101   -1.1607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0622    0.0569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3593   -0.3749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4440    2.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2683    2.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    1.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2100    0.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3857    0.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9443    0.2770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6177   -0.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3484    0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0877   -0.2390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    0.3107    0.0000 C   0  0  1  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
  3  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
 13 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 11 30  1  0  0  0  0
 30 31  1  1  0  0  0
  8 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  2  0  0  0  0
 37 41  1  0  0  0  0
 41  2  1  1  0  0  0
  6 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0187202

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1[C@H](O)[C@@H](COC(=O)CC2=CC=C(O)C=C2)O[C@@H](OC\C2=C/[C@H]3OC(=O)C(=C)[C@@H]3[C@@H]3C\C(=C/CC2)C(=O)O3)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H32O12/c1-14-23-19(39-27(14)35)9-16(3-2-4-17-11-20(23)40-28(17)36)12-38-29-26(34)25(33)24(32)21(41-29)13-37-22(31)10-15-5-7-18(30)8-6-15/h4-9,19-21,23-26,29-30,32-34H,1-3,10-13H2/b16-9-,17-4+/t19-,20+,21-,23+,24-,25+,26-,29-/m1/s1

> <INCHI_KEY>
OKCHBIUSLHZRMY-XEXLALGFSA-N

> <FORMULA>
C29H32O12

> <MOLECULAR_WEIGHT>
572.563

> <EXACT_MASS>
572.18937647

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
56.54500117474908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,2R,6R,7Z,11E)-3-methylidene-4,13-dioxo-5,14-dioxatricyclo[10.2.1.0^{2,6}]pentadeca-7,11-dien-8-yl]methoxy}oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate

> <JCHEM_LOGP>
1.4807950096666662

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.212867921584651

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.495588894453883

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649085218095647

> <JCHEM_POLAR_SURFACE_AREA>
178.27999999999997

> <JCHEM_REFRACTIVITY>
139.78440000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,2R,6R,7Z,11E)-3-methylidene-4,13-dioxo-5,14-dioxatricyclo[10.2.1.0^{2,6}]pentadeca-7,11-dien-8-yl]methoxy}oxan-2-yl]methyl (4-hydroxyphenyl)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       6.873  -2.040   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.614  -0.521   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.234   0.162   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.870  -0.553   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       5.458   1.686   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.976   1.944   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.800   3.245   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.338   3.182   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.858   1.195   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.787   2.379   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      13.141   1.646   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      14.453   2.452   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      15.807   1.718   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.119   2.524   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      18.474   1.791   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      19.786   2.597   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      19.744   4.136   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      21.140   1.864   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.452   2.670   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.410   4.209   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.722   5.015   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.077   4.282   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      26.389   5.088   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      25.119   2.742   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      23.806   1.936   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.849   0.179   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      17.203  -0.554   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      14.537  -0.627   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      14.579  -2.167   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      13.183   0.106   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      11.871  -0.700   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.162   4.483   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.701   4.420   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.416   3.056   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.592   1.755   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.053   1.818   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.229   0.517   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.486  -0.478   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      11.850   0.237   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      13.230  -0.446   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       7.691   0.580   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   41                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   41                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   32                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   30                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   26                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   19                                                       
CONECT   26   13   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   11   31                                                  
CONECT   31   30                                                            
CONECT   32    8   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   39                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   38   35   40                                                  
CONECT   40   39                                                            
CONECT   41   37    2    6                                                  
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₂O₁₂

Average Mass

572.5630 Da

Monoisotopic Mass

572.18938 Da

IUPAC Name

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,2R,6R,7Z,11E)-3-methylidene-4,13-dioxo-5,14-dioxatricyclo[10.2.1.0^{2,6}]pentadeca-7,11-dien-8-yl]methoxy}oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate

Traditional Name

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,2R,6R,7Z,11E)-3-methylidene-4,13-dioxo-5,14-dioxatricyclo[10.2.1.0^{2,6}]pentadeca-7,11-dien-8-yl]methoxy}oxan-2-yl]methyl (4-hydroxyphenyl)acetate

CAS Registry Number

Not Available

SMILES

O[C@H]1[C@H](O)[C@@H](COC(=O)CC2=CC=C(O)C=C2)O[C@@H](OC\C2=C/[C@H]3OC(=O)C(=C)[C@@H]3[C@@H]3C\C(=C/CC2)C(=O)O3)[C@@H]1O

InChI Identifier

InChI=1S/C29H32O12/c1-14-23-19(39-27(14)35)9-16(3-2-4-17-11-20(23)40-28(17)36)12-38-29-26(34)25(33)24(32)21(41-29)13-37-22(31)10-15-5-7-18(30)8-6-15/h4-9,19-21,23-26,29-30,32-34H,1-3,10-13H2/b16-9-,17-4+/t19-,20+,21-,23+,24-,25+,26-,29-/m1/s1

InChI Key

OKCHBIUSLHZRMY-XEXLALGFSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Urospermum picroides	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.48	ChemAxon
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	178.28 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	139.78 m³·mol⁻¹	ChemAxon
Polarizability	56.55 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(1s,2r,6r,7z,11e)-3-methylidene-4,13-dioxo-5,14-dioxatricyclo[10.2.1.0²,⁶]pentadeca-7,11-dien-8-yl]methoxy}oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate (NP0187202)

MOL for NP0187202 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(1s,2r,6r,7z,11e)-3-methylidene-4,13-dioxo-5,14-dioxatricyclo[10.2.1.0²,⁶]pentadeca-7,11-dien-8-yl]methoxy}oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate)

3D MOL for NP0187202 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(1s,2r,6r,7z,11e)-3-methylidene-4,13-dioxo-5,14-dioxatricyclo[10.2.1.0²,⁶]pentadeca-7,11-dien-8-yl]methoxy}oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate)

3D SDF for NP0187202 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(1s,2r,6r,7z,11e)-3-methylidene-4,13-dioxo-5,14-dioxatricyclo[10.2.1.0²,⁶]pentadeca-7,11-dien-8-yl]methoxy}oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate)

3D-SDF for NP0187202 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(1s,2r,6r,7z,11e)-3-methylidene-4,13-dioxo-5,14-dioxatricyclo[10.2.1.0²,⁶]pentadeca-7,11-dien-8-yl]methoxy}oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate)

PDB for NP0187202 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(1s,2r,6r,7z,11e)-3-methylidene-4,13-dioxo-5,14-dioxatricyclo[10.2.1.0²,⁶]pentadeca-7,11-dien-8-yl]methoxy}oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate)

3D PDB for NP0187202 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(1s,2r,6r,7z,11e)-3-methylidene-4,13-dioxo-5,14-dioxatricyclo[10.2.1.0²,⁶]pentadeca-7,11-dien-8-yl]methoxy}oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate)

SMILES for NP0187202 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(1s,2r,6r,7z,11e)-3-methylidene-4,13-dioxo-5,14-dioxatricyclo[10.2.1.0²,⁶]pentadeca-7,11-dien-8-yl]methoxy}oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate)

INCHI for NP0187202 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(1s,2r,6r,7z,11e)-3-methylidene-4,13-dioxo-5,14-dioxatricyclo[10.2.1.0²,⁶]pentadeca-7,11-dien-8-yl]methoxy}oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate)

Structure for NP0187202 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(1s,2r,6r,7z,11e)-3-methylidene-4,13-dioxo-5,14-dioxatricyclo[10.2.1.0²,⁶]pentadeca-7,11-dien-8-yl]methoxy}oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate)

3D Structure for NP0187202 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(1s,2r,6r,7z,11e)-3-methylidene-4,13-dioxo-5,14-dioxatricyclo[10.2.1.0²,⁶]pentadeca-7,11-dien-8-yl]methoxy}oxan-2-yl]methyl 2-(4-hydroxyphenyl)acetate)