NP-MRD: Showing NP-Card for chebulagic acid (NP0039542)

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Record Information

Version

2.0

Created at

2021-06-20 21:56:38 UTC

Updated at

2021-06-30 00:12:56 UTC

NP-MRD ID

NP0039542

Secondary Accession Numbers

None

Natural Product Identification

Common Name

chebulagic acid

Provided By

JEOL Database JEOL Logo

Description

chebulagic acid is found in Caesalpinia coriana, Cunonia macrophylla, Geranium pratense, Nymphaea alba , Phyllanthus emblica , Terminalia bellerica, Terminalia chebula and Terminalia horrida. chebulagic acid was first documented in 2010 (Pfundstein, B., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123563D          

 98105  0  0  0  0            999 V2000
   -2.7134   -6.4579   -1.0668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7109   -6.6653   -1.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7326   -7.5147   -2.7692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3455   -6.0806   -1.4974 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3889   -4.8132   -0.6257 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6694   -3.8755   -1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707   -4.0882   -1.2048 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0837   -2.7240   -1.5932 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9351   -1.5558   -1.7112 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0449   -0.4602   -2.3406 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7860    0.7717   -2.9019 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0963    0.3842   -3.3360 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0729    1.2879   -3.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9287    2.4788   -2.8775 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3371    0.5334   -2.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6812   -0.4215   -3.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8386   -1.1696   -3.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2279   -2.1100   -4.6351 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6492   -0.9694   -2.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8013   -1.6911   -2.4591 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3121   -0.0255   -1.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1647    0.1561   -0.5943 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1446    0.7460   -1.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8189    1.7401   -0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9105    1.4765    0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    2.4412    1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2020    3.6888    1.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9046    4.6326    2.1940 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1037    3.9738    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884    5.2123    0.2072 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4277    3.0114   -0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815    3.3863   -1.6299 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2412    0.1745    0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3957   -0.5511    1.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    0.0033   -0.4709 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4419   -1.1175   -0.3204 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2525   -0.7389    0.5777 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.1013   -2.0646    2.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0292   -1.2599    2.9498 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1406   -3.1492    2.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9547   -4.2461    3.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1433   -4.0700    3.6747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5560   -5.5110    2.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3823   -6.5666    2.9061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301   -5.6785    1.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1643    1.2866    2.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3766    0.8343    2.4216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0524    1.8917    4.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1700    2.0244    4.8785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8206    2.3546    4.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7691    2.9386    5.7821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6906    2.2160    3.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0234   -0.0884   -1.4483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6520   -7.8540   -2.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0380   -5.8200   -2.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5601   -6.0793    2.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
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 39 40  2  0  0  0  0
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M  END

     RDKit          3D

 98105  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202123563D          

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 49 50  1  0  0  0  0
 25 26  2  0  0  0  0
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 27 29  2  0  0  0  0
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 36  9  1  0  0  0  0
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  9 10  1  0  0  0  0
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 18 78  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039542

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@]1([H])C(=O)O[C@@]2([H])[C@@]3([H])O[C@@]([H])(OC(=O)C4=C([H])C(O[H])=C(O[H])C(O[H])=C4[H])[C@@]([H])(OC(=O)C4=C5C(OC(=O)[C@@]([H])(O[H])[C@@]15[H])=C(O[H])C(O[H])=C4[H])[C@]2([H])OC(=O)C1=C([H])C(O[H])=C(O[H])C(O[H])=C1C1=C(O[H])C(O[H])=C(O[H])C([H])=C1C(=O)OC3([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-34-33-31(64-39(60)12(6-19(47)48)22-23-11(38(59)67-34)5-17(46)27(52)32(23)65-40(61)30(22)55)18(63-41)7-62-36(57)9-3-15(44)25(50)28(53)20(9)21-10(37(58)66-33)4-16(45)26(51)29(21)54/h1-5,12,18,22,30-31,33-34,41-46,49-55H,6-7H2,(H,47,48)/t12-,18-,22-,30-,31-,33+,34-,41-/m0/s1

> <INCHI_KEY>
HGJXAVROWQLCTP-KGXYRCRISA-N

> <FORMULA>
C41H30O27

> <MOLECULAR_WEIGHT>
954.664

> <EXACT_MASS>
954.097445706

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
84.95582723779751

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4S,5S,7S,25R,26S,29S,30S,31S)-13,14,15,18,19,20,31,35,36-nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0^{4,25}.0^{7,26}.0^{11,16}.0^{17,22}.0^{34,38}]octatriaconta-1(38),11,13,15,17,19,21,34,36-nonaen-29-yl]acetic acid

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
2.2963629359999995

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.390042951961416

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.151402267892496

> <JCHEM_PKA_STRONGEST_BASIC>
-4.7814753972840665

> <JCHEM_POLAR_SURFACE_AREA>
447.0900000000001

> <JCHEM_REFRACTIVITY>
210.05570000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4S,5S,7S,25R,26S,29S,30S,31S)-13,14,15,18,19,20,31,35,36-nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0^{4,25}.0^{7,26}.0^{11,16}.0^{17,22}.0^{34,38}]octatriaconta-1(38),11,13,15,17,19,21,34,36-nonaen-29-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 98105  0  0  0  0  0  0  0  0999 V2000
   -2.7134   -6.4579   -1.0668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7109   -6.6653   -1.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7326   -7.5147   -2.7692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3455   -6.0806   -1.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3889   -4.8132   -0.6257 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.9351   -1.5558   -1.7112 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0449   -0.4602   -2.3406 C   0  0  2  0  0  0  0  0  0  0  0  0
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 17 18  1  0
 23 24  1  0
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 60 94  1  0
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 18 78  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  O   UNK     0      -2.713  -6.458  -1.067  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.711  -6.665  -1.727  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.733  -7.515  -2.769  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.346  -6.081  -1.497  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.389  -4.813  -0.626  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.669  -3.876  -1.179  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.871  -4.088  -1.205  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.084  -2.724  -1.593  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.935  -1.556  -1.711  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.045  -0.460  -2.341  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.786   0.772  -2.902  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.096   0.384  -3.336  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.073   1.288  -3.073  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.929   2.479  -2.878  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.337   0.533  -2.900  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.681  -0.422  -3.881  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.839  -1.170  -3.725  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.228  -2.110  -4.635  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.649  -0.969  -2.618  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.801  -1.691  -2.459  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.312  -0.026  -1.651  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.165   0.156  -0.594  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.145   0.746  -1.755  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.819   1.740  -0.707  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.910   1.476   0.349  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.608   2.441   1.328  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.202   3.689   1.256  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.905   4.633   2.194  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.104   3.974   0.244  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.688   5.212   0.207  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.428   3.011  -0.713  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.381   3.386  -1.630  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.241   0.175   0.528  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.396  -0.551   1.492  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.340   0.003  -0.471  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.442  -1.117  -0.320  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.253  -0.739   0.578  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.528  -1.944   0.824  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.101  -2.065   2.037  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.029  -1.260   2.950  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.912  -3.308   2.122  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.141  -3.149   2.796  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.955  -4.246   3.030  0.00  0.00           C+0
HETATM   44  O   UNK     0      -5.143  -4.070   3.675  0.00  0.00           O+0
HETATM   45  C   UNK     0      -3.556  -5.511   2.636  0.00  0.00           C+0
HETATM   46  O   UNK     0      -4.382  -6.567   2.906  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.330  -5.678   1.996  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.499  -4.591   1.682  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.209  -4.895   0.935  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.354  -6.201   1.510  0.00  0.00           C+0
HETATM   51  O   UNK     0       1.599  -6.505   0.897  0.00  0.00           O+0
HETATM   52  C   UNK     0      -0.655  -7.340   1.406  0.00  0.00           C+0
HETATM   53  O   UNK     0      -0.329  -8.488   1.115  0.00  0.00           O+0
HETATM   54  O   UNK     0      -1.964  -7.009   1.706  0.00  0.00           O+0
HETATM   55  C   UNK     0      -0.603   0.338  -0.138  0.00  0.00           C+0
HETATM   56  O   UNK     0      -1.780   0.630   0.626  0.00  0.00           O+0
HETATM   57  C   UNK     0      -1.571   1.461   1.675  0.00  0.00           C+0
HETATM   58  O   UNK     0      -0.513   2.007   1.948  0.00  0.00           O+0
HETATM   59  C   UNK     0      -2.805   1.600   2.490  0.00  0.00           C+0
HETATM   60  C   UNK     0      -4.051   1.134   2.040  0.00  0.00           C+0
HETATM   61  C   UNK     0      -5.164   1.287   2.855  0.00  0.00           C+0
HETATM   62  O   UNK     0      -6.377   0.834   2.422  0.00  0.00           O+0
HETATM   63  C   UNK     0      -5.052   1.892   4.100  0.00  0.00           C+0
HETATM   64  O   UNK     0      -6.170   2.024   4.878  0.00  0.00           O+0
HETATM   65  C   UNK     0      -3.821   2.355   4.547  0.00  0.00           C+0
HETATM   66  O   UNK     0      -3.769   2.939   5.782  0.00  0.00           O+0
HETATM   67  C   UNK     0      -2.691   2.216   3.749  0.00  0.00           C+0
HETATM   68  O   UNK     0      -1.023  -0.088  -1.448  0.00  0.00           O+0
HETATM   69  H   UNK     0      -2.652  -7.854  -2.801  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.038  -5.820  -2.494  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.311  -6.859  -1.108  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.351  -4.316  -0.820  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.767  -1.801  -2.381  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.461  -0.926  -3.197  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.823   1.581  -2.167  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.237   1.162  -3.767  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.040  -0.564  -4.746  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.548  -2.184  -5.329  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.823  -2.298  -3.228  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.853  -0.536  -0.693  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.913   2.221   2.135  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.436   5.414   1.936  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.253   5.183  -0.593  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.805   2.575  -1.964  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.976  -1.958   0.137  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.628  -0.342   1.527  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.461  -2.169   3.145  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.542  -4.962   3.727  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.991  -7.348   2.469  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.525  -4.133   1.231  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.560  -6.079   2.582  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.821  -7.427   1.135  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.027   1.260  -0.267  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.165   0.658   1.071  0.00  0.00           H+0
HETATM   95  H   UNK     0      -6.991   1.027   3.159  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.845   2.462   5.692  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.844   3.180   5.967  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.720   2.568   4.089  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    4    3    1                                                  
CONECT    3    2   69                                                       
CONECT    4    5    2   70   71                                             
CONECT    5   49    4    6   72                                             
CONECT    6    5    8    7                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   36   10   73                                             
CONECT   10   11    9   68   74                                             
CONECT   11   10   12   75   76                                             
CONECT   12   11   13                                                       
CONECT   13   15   14   12                                                  
CONECT   14   13                                                            
CONECT   15   13   16   23                                                  
CONECT   16   17   15   77                                                  
CONECT   17   16   19   18                                                  
CONECT   18   17   78                                                       
CONECT   19   21   17   20                                                  
CONECT   20   19   79                                                       
CONECT   21   23   19   22                                                  
CONECT   22   21   80                                                       
CONECT   23   21   15   24                                                  
CONECT   24   31   25   23                                                  
CONECT   25   33   26   24                                                  
CONECT   26   25   27   81                                                  
CONECT   27   26   29   28                                                  
CONECT   28   27   82                                                       
CONECT   29   27   31   30                                                  
CONECT   30   29   83                                                       
CONECT   31   29   24   32                                                  
CONECT   32   31   84                                                       
CONECT   33   35   34   25                                                  
CONECT   34   33                                                            
CONECT   35   36   33                                                       
CONECT   36   35   37    9   85                                             
CONECT   37   55   38   36   86                                             
CONECT   38   37   39                                                       
CONECT   39   40   41   38                                                  
CONECT   40   39                                                            
CONECT   41   42   48   39                                                  
CONECT   42   43   41   87                                                  
CONECT   43   45   42   44                                                  
CONECT   44   43   88                                                       
CONECT   45   47   43   46                                                  
CONECT   46   45   89                                                       
CONECT   47   45   48   54                                                  
CONECT   48   41   47   49                                                  
CONECT   49    5   90   48   50                                             
CONECT   50   51   91   49   52                                             
CONECT   51   50   92                                                       
CONECT   52   53   50   54                                                  
CONECT   53   52                                                            
CONECT   54   47   52                                                       
CONECT   55   68   37   56   93                                             
CONECT   56   55   57                                                       
CONECT   57   59   56   58                                                  
CONECT   58   57                                                            
CONECT   59   60   67   57                                                  
CONECT   60   59   61   94                                                  
CONECT   61   60   63   62                                                  
CONECT   62   61   95                                                       
CONECT   63   61   65   64                                                  
CONECT   64   63   96                                                       
CONECT   65   63   67   66                                                  
CONECT   66   65   97                                                       
CONECT   67   65   59   98                                                  
CONECT   68   55   10                                                       
CONECT   69    3                                                            
CONECT   70    4                                                            
CONECT   71    4                                                            
CONECT   72    5                                                            
CONECT   73    9                                                            
CONECT   74   10                                                            
CONECT   75   11                                                            
CONECT   76   11                                                            
CONECT   77   16                                                            
CONECT   78   18                                                            
CONECT   79   20                                                            
CONECT   80   22                                                            
CONECT   81   26                                                            
CONECT   82   28                                                            
CONECT   83   30                                                            
CONECT   84   32                                                            
CONECT   85   36                                                            
CONECT   86   37                                                            
CONECT   87   42                                                            
CONECT   88   44                                                            
CONECT   89   46                                                            
CONECT   90   49                                                            
CONECT   91   50                                                            
CONECT   92   51                                                            
CONECT   93   55                                                            
CONECT   94   60                                                            
CONECT   95   62                                                            
CONECT   96   64                                                            
CONECT   97   66                                                            
CONECT   98   67                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  210    0
END

RDKit          3D

98105  0  0  0  0  0  0  0  0999 V2000
   -2.7134   -6.4579   -1.0668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7109   -6.6653   -1.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7326   -7.5147   -2.7692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3455   -6.0806   -1.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3889   -4.8132   -0.6257 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6694   -3.8755   -1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707   -4.0882   -1.2048 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0837   -2.7240   -1.5932 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9351   -1.5558   -1.7112 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0449   -0.4602   -2.3406 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7860    0.7717   -2.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0963    0.3842   -3.3360 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0729    1.2879   -3.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9287    2.4788   -2.8775 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3371    0.5334   -2.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6812   -0.4215   -3.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8386   -1.1696   -3.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2279   -2.1100   -4.6351 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6492   -0.9694   -2.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8013   -1.6911   -2.4591 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3121   -0.0255   -1.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1647    0.1561   -0.5943 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1446    0.7460   -1.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8189    1.7401   -0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9105    1.4765    0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    2.4412    1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2020    3.6888    1.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9046    4.6326    2.1940 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1037    3.9738    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884    5.2123    0.2072 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4277    3.0114   -0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815    3.3863   -1.6299 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2412    0.1745    0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3957   -0.5511    1.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    0.0033   -0.4709 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4419   -1.1175   -0.3204 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2525   -0.7389    0.5777 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5282   -1.9442    0.8238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1013   -2.0646    2.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0292   -1.2599    2.9498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9121   -3.3078    2.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1406   -3.1492    2.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9547   -4.2461    3.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1433   -4.0700    3.6747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5560   -5.5110    2.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3823   -6.5666    2.9061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301   -5.6785    1.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4987   -4.5915    1.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087   -4.8950    0.9351 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3536   -6.2014    1.5103 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5991   -6.5048    0.8967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6553   -7.3401    1.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3287   -8.4877    1.1153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9645   -7.0091    1.7064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6031    0.3375   -0.1384 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7802    0.6303    0.6262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5710    1.4609    1.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5133    2.0069    1.9480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8046    1.6001    2.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0505    1.1344    2.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1643    1.2866    2.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3766    0.8343    2.4216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0524    1.8917    4.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1700    2.0244    4.8785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8206    2.3546    4.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7691    2.9386    5.7821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6906    2.2160    3.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0234   -0.0884   -1.4483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6520   -7.8540   -2.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0380   -5.8200   -2.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3108   -6.8588   -1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3512   -4.3162   -0.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7671   -1.8014   -2.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4607   -0.9260   -3.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8233    1.5813   -2.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2373    1.1618   -3.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0396   -0.5640   -4.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5484   -2.1839   -5.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8229   -2.2982   -3.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8526   -0.5355   -0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9127    2.2212    2.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4355    5.4135    1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2528    5.1832   -0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8048    2.5750   -1.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9763   -1.9584    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6280   -0.3415    1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4613   -2.1688    3.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5421   -4.9618    3.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9912   -7.3478    2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5250   -4.1330    1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5601   -6.0793    2.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8215   -7.4266    1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0265    1.2600   -0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1646    0.6579    1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9911    1.0270    3.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8446    2.4618    5.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8435    3.1801    5.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200    2.5680    4.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
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 18 78  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₃₀O₂₇

Average Mass

954.6640 Da

Monoisotopic Mass

954.09745 Da

IUPAC Name

2-[(4S,5S,7S,25R,26S,29S,30S,31S)-13,14,15,18,19,20,31,35,36-nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0^{4,25}.0^{7,26}.0^{11,16}.0^{17,22}.0^{34,38}]octatriaconta-1(38),11,13,15,17,19,21,34,36-nonaen-29-yl]acetic acid

Traditional Name

[(4S,5S,7S,25R,26S,29S,30S,31S)-13,14,15,18,19,20,31,35,36-nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0^{4,25}.0^{7,26}.0^{11,16}.0^{17,22}.0^{34,38}]octatriaconta-1(38),11,13,15,17,19,21,34,36-nonaen-29-yl]acetic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])[C@]1([H])C(=O)O[C@@]2([H])[C@@]3([H])O[C@@]([H])(OC(=O)C4=C([H])C(O[H])=C(O[H])C(O[H])=C4[H])[C@@]([H])(OC(=O)C4=C5C(OC(=O)[C@@]([H])(O[H])[C@@]15[H])=C(O[H])C(O[H])=C4[H])[C@]2([H])OC(=O)C1=C([H])C(O[H])=C(O[H])C(O[H])=C1C1=C(O[H])C(O[H])=C(O[H])C([H])=C1C(=O)OC3([H])[H]

InChI Identifier

InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-34-33-31(64-39(60)12(6-19(47)48)22-23-11(38(59)67-34)5-17(46)27(52)32(23)65-40(61)30(22)55)18(63-41)7-62-36(57)9-3-15(44)25(50)28(53)20(9)21-10(37(58)66-33)4-16(45)26(51)29(21)54/h1-5,12,18,22,30-31,33-34,41-46,49-55H,6-7H2,(H,47,48)/t12-,18-,22-,30-,31-,33+,34-,41-/m0/s1

InChI Key

HGJXAVROWQLCTP-KGXYRCRISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Caesalpinia coriana	Plant	KNApSAcK
Cunonia macrophylla	Plant	KNApSAcK
Geranium pratense	Plant	KNApSAcK
Nymphaea alba	Plant	KNApSAcK
Phyllanthus emblica	Plant	KNApSAcK
Terminalia bellirica	JEOL database	Pfundstein, B., et al, Phytochem. 71, 1132 (2010)
Terminalia chebula	JEOL database	Pfundstein, B., et al, Phytochem. 71, 1132 (2010)
Terminalia horrida	JEOL database	Pfundstein, B., et al, Phytochem. 71, 1132 (2010)

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	2.77	ALOGPS
logP	2.3	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	3.15	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	447.09 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	210.06 m³·mol⁻¹	ChemAxon
Polarizability	84.96 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Pfundstein, B., et al. (2010). Pfundstein, B., et al, Phytochem. 71, 1132 (2010). Phytochem..

Showing NP-Card for chebulagic acid (NP0039542)

MOL for NP0039542 (chebulagic acid)

3D MOL for NP0039542 (chebulagic acid)

3D SDF for NP0039542 (chebulagic acid)

3D-SDF for NP0039542 (chebulagic acid)

PDB for NP0039542 (chebulagic acid)

3D PDB for NP0039542 (chebulagic acid)

SMILES for NP0039542 (chebulagic acid)

INCHI for NP0039542 (chebulagic acid)

Structure for NP0039542 (chebulagic acid)

3D Structure for NP0039542 (chebulagic acid)