Np mrd loader

Showing NP-Card for [13,14,15,18,19,20,29,31,35,36-decahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0⁴,²⁵.0⁷,²⁶.0¹¹,¹⁶.0¹⁷,²².0³⁴,³⁸]octatriaconta-1(37),11,13,15,17(22),18,20,34(38),35-nonaen-29-yl]acetic acid (NP0327638)

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Record Information
Version2.0
Created at2022-09-12 10:24:35 UTC
Updated at2022-09-12 10:24:35 UTC
NP-MRD IDNP0327638
Secondary Accession NumbersNone
Natural Product Identification
Common Name[13,14,15,18,19,20,29,31,35,36-decahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0⁴,²⁵.0⁷,²⁶.0¹¹,¹⁶.0¹⁷,²².0³⁴,³⁸]octatriaconta-1(37),11,13,15,17(22),18,20,34(38),35-nonaen-29-yl]acetic acid
Description2-[13,14,15,18,19,20,29,31,35,36-Decahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0⁴,²⁵.0⁷,²⁶.0¹¹,¹⁶.0¹⁷,²².0³⁴,³⁸]Octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]acetic acid belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. [13,14,15,18,19,20,29,31,35,36-decahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0⁴,²⁵.0⁷,²⁶.0¹¹,¹⁶.0¹⁷,²².0³⁴,³⁸]octatriaconta-1(37),11,13,15,17(22),18,20,34(38),35-nonaen-29-yl]acetic acid is found in Phyllanthus amarus. 2-[13,14,15,18,19,20,29,31,35,36-Decahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0⁴,²⁵.0⁷,²⁶.0¹¹,¹⁶.0¹⁷,²².0³⁴,³⁸]Octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]acetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0327638 ([13,14,15,18,19,20,29,31,35,36-decahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0⁴,²⁵.0⁷,²⁶.0¹¹,¹⁶.0¹⁷,²².0³⁴,³⁸]octatriaconta-1(37),11,13,15,17(22),18,20,34(38),35-nonaen-29-yl]acetic acid)


  Mrv1533004161514222D          

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M  END
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3D MOL for NP0327638 ([13,14,15,18,19,20,29,31,35,36-decahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0⁴,²⁵.0⁷,²⁶.0¹¹,¹⁶.0¹⁷,²².0³⁴,³⁸]octatriaconta-1(37),11,13,15,17(22),18,20,34(38),35-nonaen-29-yl]acetic acid)

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3D SDF for NP0327638 ([13,14,15,18,19,20,29,31,35,36-decahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0⁴,²⁵.0⁷,²⁶.0¹¹,¹⁶.0¹⁷,²².0³⁴,³⁸]octatriaconta-1(37),11,13,15,17(22),18,20,34(38),35-nonaen-29-yl]acetic acid)

  Mrv1533004161514222D          

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    6.8106    2.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1313    2.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9919    3.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4870    2.4273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1192    2.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4770    1.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6043    0.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7074    2.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 23 31  1  0  0  0  0
 19 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 38 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  2  0  0  0  0
 47 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 18 59  1  0  0  0  0
 59 60  1  0  0  0  0
 33 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 62 64  1  0  0  0  0
  3 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 67 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0327638

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1C2C3=C(OC1=O)C(O)=C(O)C=C3C(=O)OC1C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(O)C(O)=C(O)C=C4C(=O)OC1C3OC(=O)C2(O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H30O28/c42-12-1-8(2-13(43)23(12)49)34(56)69-39-33-32-30(68-40(61)41(62,6-18(47)48)22-21-11(37(59)67-33)5-16(46)26(52)31(21)65-38(60)29(22)55)17(64-39)7-63-35(57)9-3-14(44)24(50)27(53)19(9)20-10(36(58)66-32)4-15(45)25(51)28(20)54/h1-5,17,22,29-30,32-33,39,42-46,49-55,62H,6-7H2,(H,47,48)

> <INCHI_KEY>
NDSCHEHLYHHQII-UHFFFAOYSA-N

> <FORMULA>
C41H30O28

> <MOLECULAR_WEIGHT>
970.663

> <EXACT_MASS>
970.092360326

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
82.30906464070108

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[13,14,15,18,19,20,29,31,35,36-decahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0⁴,²⁵.0⁷,²⁶.0¹¹,¹⁶.0¹⁷,²².0³⁴,³⁸]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]acetic acid

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
1.5904945399999995

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.389667167454006

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0931484813381913

> <JCHEM_PKA_STRONGEST_BASIC>
-4.782046345108967

> <JCHEM_POLAR_SURFACE_AREA>
467.3200000000001

> <JCHEM_REFRACTIVITY>
211.35690000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[13,14,15,18,19,20,29,31,35,36-decahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0⁴,²⁵.0⁷,²⁶.0¹¹,¹⁶.0¹⁷,²².0³⁴,³⁸]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0327638 ([13,14,15,18,19,20,29,31,35,36-decahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0⁴,²⁵.0⁷,²⁶.0¹¹,¹⁶.0¹⁷,²².0³⁴,³⁸]octatriaconta-1(37),11,13,15,17(22),18,20,34(38),35-nonaen-29-yl]acetic acid)
Download
PDB for NP0327638 ([13,14,15,18,19,20,29,31,35,36-decahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0⁴,²⁵.0⁷,²⁶.0¹¹,¹⁶.0¹⁷,²².0³⁴,³⁸]octatriaconta-1(37),11,13,15,17(22),18,20,34(38),35-nonaen-29-yl]acetic acid)
HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  O   UNK     0      12.382   2.925   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      10.854   3.116   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.193   4.744   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.727   4.726   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.798   3.498   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.397   2.079   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.925   1.888   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.523   0.469   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.270   3.689   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.340   2.461   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.671   5.108   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.143   5.299   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.601   6.336   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.129   6.145   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.086   7.531   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.992   7.260   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       8.956   9.066   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.374   9.664   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.108  11.019   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.302  12.331   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      11.035  13.685   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.575  13.727   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.229  14.997   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.690  14.955   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.884  16.267   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.344  16.226   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.617  17.622   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.811  18.934   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.157  17.663   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.890  19.018   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.963  16.351   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      12.647  11.060   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      13.453   9.748   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.993   9.790   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      15.172   8.292   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      14.439   6.938   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.900   6.896   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      15.685   6.438   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.224   6.480   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.217   4.541   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      19.756   4.583   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      17.483   3.187   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      18.289   1.875   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      15.758   3.771   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      15.210   1.791   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      14.952   5.084   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.807   4.478   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      15.138   4.457   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      15.944   3.145   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      15.871   5.811   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      17.411   5.853   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      15.065   7.124   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      15.799   8.478   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      13.464   7.291   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      12.668   6.145   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      11.377   5.268   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      10.520   4.332   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      10.447   6.998   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      11.180   8.352   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      12.720   8.394   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      13.642   6.800   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      12.713   5.572   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      13.312   4.153   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      11.185   5.763   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      12.109   4.531   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      11.423   4.241   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      10.224   3.275   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      10.461   1.753   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       8.787   3.830   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   64                                                  
CONECT    4    3    5   14                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    5   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13    4   15                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   59                                                  
CONECT   19   18   20   32                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   31                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   23                                                       
CONECT   32   19   33                                                       
CONECT   33   32   34   60                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   46                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   38   47                                                  
CONECT   47   46   48   55                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   47   56                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   18   60                                                  
CONECT   60   59   33   61                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62    3   65   66                                             
CONECT   65   64                                                            
CONECT   66   64   67                                                       
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  152    0
END

Download
3D PDB for NP0327638 ([13,14,15,18,19,20,29,31,35,36-decahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0⁴,²⁵.0⁷,²⁶.0¹¹,¹⁶.0¹⁷,²².0³⁴,³⁸]octatriaconta-1(37),11,13,15,17(22),18,20,34(38),35-nonaen-29-yl]acetic acid)
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SMILES for NP0327638 ([13,14,15,18,19,20,29,31,35,36-decahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0⁴,²⁵.0⁷,²⁶.0¹¹,¹⁶.0¹⁷,²².0³⁴,³⁸]octatriaconta-1(37),11,13,15,17(22),18,20,34(38),35-nonaen-29-yl]acetic acid)
OC1C2C3=C(OC1=O)C(O)=C(O)C=C3C(=O)OC1C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(O)C(O)=C(O)C=C4C(=O)OC1C3OC(=O)C2(O)CC(O)=O
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INCHI for NP0327638 ([13,14,15,18,19,20,29,31,35,36-decahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0⁴,²⁵.0⁷,²⁶.0¹¹,¹⁶.0¹⁷,²².0³⁴,³⁸]octatriaconta-1(37),11,13,15,17(22),18,20,34(38),35-nonaen-29-yl]acetic acid)
InChI=1S/C41H30O28/c42-12-1-8(2-13(43)23(12)49)34(56)69-39-33-32-30(68-40(61)41(62,6-18(47)48)22-21-11(37(59)67-33)5-16(46)26(52)31(21)65-38(60)29(22)55)17(64-39)7-63-35(57)9-3-14(44)24(50)27(53)19(9)20-10(36(58)66-32)4-15(45)25(51)28(20)54/h1-5,17,22,29-30,32-33,39,42-46,49-55,62H,6-7H2,(H,47,48)
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View in JSmol
Synonyms
ValueSource
2-[13,14,15,18,19,20,29,31,35,36-Decahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0,.0,.0,.0,.0,]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]acetateGenerator
2-[13,14,15,18,19,20,29,31,35,36-Decahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0⁴,²⁵.0⁷,²⁶.0¹¹,¹⁶.0¹⁷,²².0³⁴,³⁸]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]acetateGenerator
Chemical FormulaC41H30O28
Average Mass970.6630 Da
Monoisotopic Mass970.09236 Da
IUPAC Name2-[13,14,15,18,19,20,29,31,35,36-decahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0⁴,²⁵.0⁷,²⁶.0¹¹,¹⁶.0¹⁷,²².0³⁴,³⁸]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]acetic acid
Traditional Name[13,14,15,18,19,20,29,31,35,36-decahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0⁴,²⁵.0⁷,²⁶.0¹¹,¹⁶.0¹⁷,²².0³⁴,³⁸]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]acetic acid
CAS Registry NumberNot Available
SMILES
OC1C2C3=C(OC1=O)C(O)=C(O)C=C3C(=O)OC1C(OC(=O)C3=CC(O)=C(O)C(O)=C3)OC3COC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(O)C(O)=C(O)C=C4C(=O)OC1C3OC(=O)C2(O)CC(O)=O
InChI Identifier
InChI=1S/C41H30O28/c42-12-1-8(2-13(43)23(12)49)34(56)69-39-33-32-30(68-40(61)41(62,6-18(47)48)22-21-11(37(59)67-33)5-16(46)26(52)31(21)65-38(60)29(22)55)17(64-39)7-63-35(57)9-3-14(44)24(50)27(53)19(9)20-10(36(58)66-32)4-15(45)25(51)28(20)54/h1-5,17,22,29-30,32-33,39,42-46,49-55,62H,6-7H2,(H,47,48)
InChI KeyNDSCHEHLYHHQII-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Phyllanthus amarusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassTannins  
Sub ClassHydrolyzable tannins  
Direct ParentHydrolyzable tannins  
Alternative Parents
Substituents
  • Hydrolyzable tannin
    • 

  • Macrolide
    • 

  • Galloyl ester
    • 

  • Gallic acid or derivatives
    • 

  • P-hydroxybenzoic acid alkyl ester
    • 

  • M-hydroxybenzoic acid ester
    • 

  • P-hydroxybenzoic acid ester
    • 

  • Dihydroxybenzoic acid
    • 

  • 3,4-dihydrocoumarin
    • 

  • 1-benzopyran
    • 

  • Benzoate ester
    • 

  • Benzopyran
    • 

  • Chromane
    • 

  • Benzoic acid or derivatives
    • 

  • Pyrogallol derivative
    • 

  • Benzenetriol
    • 

  • Benzoyl
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Oxane
    • 

  • Monosaccharide
    • 

  • Tertiary alcohol
    • 

  • Lactone
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Polyol
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Acetal
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.38ALOGPS
logP1.59ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)3.09ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count22ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area467.32 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity211.36 m³·mol⁻¹ChemAxon
Polarizability82.31 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]