NP-MRD: Showing NP-Card for Acalyphidin D1 (NP0077502)

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Record Information

Version

1.0

Created at

2022-04-28 22:38:36 UTC

Updated at

2022-04-28 22:38:36 UTC

NP-MRD ID

NP0077502

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Acalyphidin D1

Description

(1S,8S,9R,27S,29S,30S,39S)-1,2,2,14,15,16,19,20,21,35,36-undecahydroxy-3,6,11,24,32-pentaoxo-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0⁵,³⁹.0⁸,²⁷.0⁹,³⁰.0¹²,¹⁷.0¹⁸,²³.0³³,³⁸]Tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-29-yl 2-{[(1S,8R,9S,27R,29S,30R,39R)-1,2,2,14,15,16,19,20,35,36-decahydroxy-3,6,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyloxy)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0⁵,³⁹.0⁸,²⁷.0⁹,³⁰.0¹²,¹⁷.0¹⁸,²³.0³³,³⁸]Tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-21-yl]oxy}-3,4,5-trihydroxybenzoate 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. Acalyphidin D1 is found in Acalypha hispida . It was first documented in 2022 (PMID: 35501128). Based on a literature review a significant number of articles have been published on (1S,8S,9R,27S,29S,30S,39S)-1,2,2,14,15,16,19,20,21,35,36-undecahydroxy-3,6,11,24,32-pentaoxo-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0⁵,³⁹.0⁸,²⁷.0⁹,³⁰.0¹²,¹⁷.0¹⁸,²³.0³³,³⁸]Tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-29-yl 2-{[(1S,8R,9S,27R,29S,30R,39R)-1,2,2,14,15,16,19,20,35,36-decahydroxy-3,6,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyloxy)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0⁵,³⁹.0⁸,²⁷.0⁹,³⁰.0¹²,¹⁷.0¹⁸,²³.0³³,³⁸]Tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-21-yl]oxy}-3,4,5-trihydroxybenzoate (PMID: 35501127) (PMID: 35501126) (PMID: 35501125) (PMID: 35501124).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292200382D          

136153  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652304292200382D          

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131135  1  0  0  0  0
130136  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0077502

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC2=C3[C@@H]4C(=CC(=O)C(O)(O)[C@@]4(O)OC3=C1O)C(=O)O[C@@H]1[C@H]3COC(=O)C4=C(C(O)=C(O)C(OC5=C(C=C(O)C(O)=C5O)C(=O)O[C@@H]5O[C@H]6COC(=O)C7=C(C(O)=C(O)C(O)=C7)C7=C(C=C(O)C(O)=C7O)C(=O)O[C@@H]7[C@H]6OC(=O)C6=CC(=O)C(O)(O)[C@@]8(O)OC9=C(O)C(O)=CC(=C9[C@@H]68)C(=O)O[C@H]57)=C4)C4=C(C=C(O)C(O)=C4O)C(=O)O[C@@H]1[C@@H](OC2=O)[C@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)O3

> <INCHI_IDENTIFIER>
InChI=1S/C82H54O54/c83-24-1-14(2-25(84)45(24)93)67(106)133-77-65-63-59(127-74(113)21-10-35(91)79(116,117)81(120)43(21)41-18(72(111)131-65)6-30(89)50(98)61(41)135-81)33(125-77)13-123-69(108)20-9-32(52(100)56(104)40(20)39-17(71(110)129-63)5-28(87)48(96)55(39)103)124-58-23(8-29(88)49(97)57(58)105)76(115)134-78-66-64-60(128-75(114)22-11-36(92)80(118,119)82(121)44(22)42-19(73(112)132-66)7-31(90)51(99)62(42)136-82)34(126-78)12-122-68(107)15-3-26(85)46(94)53(101)37(15)38-16(70(109)130-64)4-27(86)47(95)54(38)102/h1-11,33-34,43-44,59-60,63-66,77-78,83-90,93-105,116-121H,12-13H2/t33-,34+,43+,44-,59-,60+,63+,64-,65-,66+,77+,78+,81+,82+/m1/s1

> <INCHI_KEY>
KOHCHAZCVWCDRH-CUJLTFOLSA-N

> <FORMULA>
C82H54O54

> <MOLECULAR_WEIGHT>
1903.28

> <EXACT_MASS>
1902.147941219

> <JCHEM_ACCEPTOR_COUNT>
43

> <JCHEM_ATOM_COUNT>
190

> <JCHEM_AVERAGE_POLARIZABILITY>
166.3203011730327

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
27

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,8S,9R,27S,29S,30S,39S)-1,2,2,14,15,16,19,20,21,35,36-undecahydroxy-3,6,11,24,32-pentaoxo-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0^{5,39}.0^{8,27}.0^{9,30}.0^{12,17}.0^{18,23}.0^{33,38}]tetraconta-4,12(17),13,15,18(23),19,21,33(38),34,36-decaen-29-yl 2-{[(1S,8R,9S,27R,29S,30R,39R)-1,2,2,14,15,16,19,20,35,36-decahydroxy-3,6,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyloxy)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0^{5,39}.0^{8,27}.0^{9,30}.0^{12,17}.0^{18,23}.0^{33,38}]tetraconta-4,12(17),13,15,18(23),19,21,33(38),34,36-decaen-21-yl]oxy}-3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
4.233076542666667

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
18

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
5.908112670706909

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.34780197866673

> <JCHEM_PKA_STRONGEST_BASIC>
-5.552396140583707

> <JCHEM_POLAR_SURFACE_AREA>
889.5000000000005

> <JCHEM_REFRACTIVITY>
419.31449999999967

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,8S,9R,27S,29S,30S,39S)-1,2,2,14,15,16,19,20,21,35,36-undecahydroxy-3,6,11,24,32-pentaoxo-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0^{5,39}.0^{8,27}.0^{9,30}.0^{12,17}.0^{18,23}.0^{33,38}]tetraconta-4,12(17),13,15,18(23),19,21,33(38),34,36-decaen-29-yl 2-{[(1S,8R,9S,27R,29S,30R,39R)-1,2,2,14,15,16,19,20,35,36-decahydroxy-3,6,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyloxy)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0^{5,39}.0^{8,27}.0^{9,30}.0^{12,17}.0^{18,23}.0^{33,38}]tetraconta-4,12(17),13,15,18(23),19,21,33(38),34,36-decaen-21-yl]oxy}-3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      -3.993 -18.247   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.495 -19.072   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.940 -18.499   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.787 -18.847   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.326 -18.152   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.299 -19.346   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.308 -16.796   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.557 -15.277   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.979 -13.557   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.886 -12.473   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.071 -11.812   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.101 -10.273   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.647 -12.361   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.753 -13.788   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.726 -15.650   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.241 -16.799   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.532 -16.518   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.175 -14.946   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.888 -14.355   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.527 -14.115   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.325 -13.179   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.048 -13.831   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.314 -12.954   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.176 -15.345   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.294 -16.151   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.686 -15.661   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.837 -17.070   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.609 -17.557   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.119 -18.116   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.672 -17.588   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -3.878 -19.473   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.728 -19.238   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.118 -20.456   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.503 -20.099   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.878 -18.333   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.282 -17.705   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -1.482 -21.252   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -4.635 -21.906   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       1.034 -16.930   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       2.716 -15.332   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.017 -16.636   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -3.985 -16.538   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.278 -10.984   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.764 -10.579   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.858 -11.663   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.465 -13.153   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       5.559 -14.237   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       6.344 -11.259   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       4.157  -9.090   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       3.063  -8.005   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.456  -6.516   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.362  -5.432   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.877  -5.836   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       0.484  -7.325   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.577  -8.410   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       1.185  -9.899   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -1.002  -7.730   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -0.217  -4.752   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       4.942  -6.111   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       6.035  -7.196   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       5.363  -4.513   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       6.658  -3.161   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       7.155  -1.525   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       8.669  -0.851   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       9.664   0.603   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      11.251   1.179   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      10.602   2.761   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      12.900   0.893   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      14.139  -0.022   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      14.925  -1.656   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      14.898  -3.196   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      14.059  -4.936   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      15.001  -6.325   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      12.445  -5.741   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      10.658  -5.490   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       9.378  -4.137   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       9.640  -2.278   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      11.106  -1.243   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      11.696  -2.863   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      12.827  -3.391   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      11.307  -4.400   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      12.822  -4.233   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      13.350  -2.808   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      15.029  -2.450   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      12.386  -1.633   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      10.770  -2.082   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      10.115  -3.404   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0       8.307  -3.198   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0       6.698  -4.086   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0       7.375  -2.645   0.000  0.00  0.00           C+0
HETATM   91  O   UNK     0       9.068  -2.905   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0       5.885  -2.203   0.000  0.00  0.00           O+0
HETATM   93  C   UNK     0       5.200  -3.327   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0       5.027  -1.666   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0       6.434  -0.795   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0       8.113  -1.624   0.000  0.00  0.00           C+0
HETATM   97  O   UNK     0       9.695  -0.960   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0       6.089   0.862   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0       3.699  -0.573   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0      10.596  -0.403   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0      13.936  -0.835   0.000  0.00  0.00           O+0
HETATM  102  O   UNK     0      13.169  -0.010   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0       7.856  -4.379   0.000  0.00  0.00           O+0
HETATM  104  C   UNK     0      16.218  -3.989   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0      17.565  -3.242   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0      17.592  -1.702   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0      16.272  -0.910   0.000  0.00  0.00           C+0
HETATM  108  O   UNK     0      16.877   0.821   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0      19.272  -1.652   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0      19.038  -4.052   0.000  0.00  0.00           O+0
HETATM  111  C   UNK     0      15.551   0.594   0.000  0.00  0.00           C+0
HETATM  112  C   UNK     0      15.723   2.124   0.000  0.00  0.00           C+0
HETATM  113  C   UNK     0      14.484   3.039   0.000  0.00  0.00           C+0
HETATM  114  C   UNK     0      13.073   2.423   0.000  0.00  0.00           C+0
HETATM  115  O   UNK     0      14.668   4.701   0.000  0.00  0.00           O+0
HETATM  116  O   UNK     0      16.752   3.437   0.000  0.00  0.00           O+0
HETATM  117  O   UNK     0      17.033   1.632   0.000  0.00  0.00           O+0
HETATM  118  C   UNK     0       4.998 -14.733   0.000  0.00  0.00           C+0
HETATM  119  C   UNK     0       6.189 -15.708   0.000  0.00  0.00           C+0
HETATM  120  C   UNK     0       5.940 -17.228   0.000  0.00  0.00           C+0
HETATM  121  C   UNK     0       4.499 -17.772   0.000  0.00  0.00           C+0
HETATM  122  O   UNK     0       7.131 -18.204   0.000  0.00  0.00           O+0
HETATM  123  O   UNK     0       7.630 -15.165   0.000  0.00  0.00           O+0
HETATM  124  O   UNK     0       5.247 -13.213   0.000  0.00  0.00           O+0
HETATM  125  O   UNK     0      -5.321 -19.027   0.000  0.00  0.00           O+0
HETATM  126  C   UNK     0      -6.660 -18.268   0.000  0.00  0.00           C+0
HETATM  127  O   UNK     0      -6.672 -16.728   0.000  0.00  0.00           O+0
HETATM  128  C   UNK     0      -7.988 -19.048   0.000  0.00  0.00           C+0
HETATM  129  C   UNK     0      -7.976 -20.588   0.000  0.00  0.00           C+0
HETATM  130  C   UNK     0      -9.304 -21.368   0.000  0.00  0.00           C+0
HETATM  131  C   UNK     0     -10.643 -20.608   0.000  0.00  0.00           C+0
HETATM  132  C   UNK     0     -10.655 -19.068   0.000  0.00  0.00           C+0
HETATM  133  C   UNK     0      -9.327 -18.288   0.000  0.00  0.00           C+0
HETATM  134  O   UNK     0     -11.995 -18.309   0.000  0.00  0.00           O+0
HETATM  135  O   UNK     0     -11.971 -21.388   0.000  0.00  0.00           O+0
HETATM  136  O   UNK     0      -9.292 -22.908   0.000  0.00  0.00           O+0
CONECT    1    2   42  125                                                  
CONECT    2    1    3   31                                                  
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8  121                                                  
CONECT    8    7    9  118                                                  
CONECT    9    8   10   46                                                  
CONECT   10    9   11   43                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   42                                                  
CONECT   16   15    3   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   40   41                                             
CONECT   25   24   26   36   39                                             
CONECT   26   25   20   27                                                  
CONECT   27   26   28   35                                                  
CONECT   28   27   29   32                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29    2                                                       
CONECT   32   28   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35   37                                                  
CONECT   35   34   27   36                                                  
CONECT   36   35   25                                                       
CONECT   37   34                                                            
CONECT   38   33                                                            
CONECT   39   25                                                            
CONECT   40   24                                                            
CONECT   41   24                                                            
CONECT   42   15    1                                                       
CONECT   43   10   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46   48                                                  
CONECT   46   45    9   47                                                  
CONECT   47   46                                                            
CONECT   48   45                                                            
CONECT   49   44   50                                                       
CONECT   50   49   51   55                                                  
CONECT   51   50   52   59                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   58                                                  
CONECT   54   53   55   57                                                  
CONECT   55   54   50   56                                                  
CONECT   56   55                                                            
CONECT   57   54                                                            
CONECT   58   53                                                            
CONECT   59   51   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62                                                       
CONECT   62   61   63  103                                                  
CONECT   63   62   64   92                                                  
CONECT   64   63   65   77                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69  114                                                  
CONECT   69   68   70  111                                                  
CONECT   70   69   71  107                                                  
CONECT   71   70   72  104                                                  
CONECT   72   71   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   77  103                                                  
CONECT   77   76   64   78                                                  
CONECT   78   77   79                                                       
CONECT   79   78   80   81                                                  
CONECT   80   79                                                            
CONECT   81   79   82   87                                                  
CONECT   82   81   83                                                       
CONECT   83   82   84   85                                                  
CONECT   84   83                                                            
CONECT   85   83   86  101  102                                             
CONECT   86   85   87   97  100                                             
CONECT   87   86   81   88                                                  
CONECT   88   87   89   96                                                  
CONECT   89   88   90   93                                                  
CONECT   90   89   91   92                                                  
CONECT   91   90                                                            
CONECT   92   90   63                                                       
CONECT   93   89   94                                                       
CONECT   94   93   95   99                                                  
CONECT   95   94   96   98                                                  
CONECT   96   95   88   97                                                  
CONECT   97   96   86                                                       
CONECT   98   95                                                            
CONECT   99   94                                                            
CONECT  100   86                                                            
CONECT  101   85                                                            
CONECT  102   85                                                            
CONECT  103   76   62                                                       
CONECT  104   71  105                                                       
CONECT  105  104  106  110                                                  
CONECT  106  105  107  109                                                  
CONECT  107  106   70  108                                                  
CONECT  108  107                                                            
CONECT  109  106                                                            
CONECT  110  105                                                            
CONECT  111   69  112  117                                                  
CONECT  112  111  113  116                                                  
CONECT  113  112  114  115                                                  
CONECT  114  113   68                                                       
CONECT  115  113                                                            
CONECT  116  112                                                            
CONECT  117  111                                                            
CONECT  118    8  119  124                                                  
CONECT  119  118  120  123                                                  
CONECT  120  119  121  122                                                  
CONECT  121  120    7                                                       
CONECT  122  120                                                            
CONECT  123  119                                                            
CONECT  124  118                                                            
CONECT  125    1  126                                                       
CONECT  126  125  127  128                                                  
CONECT  127  126                                                            
CONECT  128  126  129  133                                                  
CONECT  129  128  130                                                       
CONECT  130  129  131  136                                                  
CONECT  131  130  132  135                                                  
CONECT  132  131  133  134                                                  
CONECT  133  132  128                                                       
CONECT  134  132                                                            
CONECT  135  131                                                            
CONECT  136  130                                                            
MASTER        0    0    0    0    0    0    0    0  136    0  306    0
END

View in JSmol

Synonyms

Value

Source

(1S,8S,9R,27S,29S,30S,39S)-1,2,2,14,15,16,19,20,21,35,36-Undecahydroxy-3,6,11,24,32-pentaoxo-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0,.0,.0,.0,.0,.0,]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-29-yl 2-{[(1S,8R,9S,27R,29S,30R,39R)-1,2,2,14,15,16,19,20,35,36-decahydroxy-3,6,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyloxy)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0,.0,.0,.0,.0,.0,]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-21-yl]oxy}-3,4,5-trihydroxybenzoic acid

Generator

Chemical Formula

C₈₂H₅₄O₅₄

Average Mass

1903.2800 Da

Monoisotopic Mass

1902.14794 Da

IUPAC Name

(1S,8S,9R,27S,29S,30S,39S)-1,2,2,14,15,16,19,20,21,35,36-undecahydroxy-3,6,11,24,32-pentaoxo-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0^{5,39}.0^{8,27}.0^{9,30}.0^{12,17}.0^{18,23}.0^{33,38}]tetraconta-4,12(17),13,15,18(23),19,21,33(38),34,36-decaen-29-yl 2-{[(1S,8R,9S,27R,29S,30R,39R)-1,2,2,14,15,16,19,20,35,36-decahydroxy-3,6,11,24,32-pentaoxo-29-(3,4,5-trihydroxybenzoyloxy)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.0^{5,39}.0^{8,27}.0^{9,30}.0^{12,17}.0^{18,23}.0^{33,38}]tetraconta-4,12(17),13,15,18(23),19,21,33(38),34,36-decaen-21-yl]oxy}-3,4,5-trihydroxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1=CC2=C3[C@@H]4C(=CC(=O)C(O)(O)[C@@]4(O)OC3=C1O)C(=O)O[C@@H]1[C@H]3COC(=O)C4=C(C(O)=C(O)C(OC5=C(C=C(O)C(O)=C5O)C(=O)O[C@@H]5O[C@H]6COC(=O)C7=C(C(O)=C(O)C(O)=C7)C7=C(C=C(O)C(O)=C7O)C(=O)O[C@@H]7[C@H]6OC(=O)C6=CC(=O)C(O)(O)[C@@]8(O)OC9=C(O)C(O)=CC(=C9[C@@H]68)C(=O)O[C@H]57)=C4)C4=C(C=C(O)C(O)=C4O)C(=O)O[C@@H]1[C@@H](OC2=O)[C@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)O3

InChI Identifier

InChI=1S/C82H54O54/c83-24-1-14(2-25(84)45(24)93)67(106)133-77-65-63-59(127-74(113)21-10-35(91)79(116,117)81(120)43(21)41-18(72(111)131-65)6-30(89)50(98)61(41)135-81)33(125-77)13-123-69(108)20-9-32(52(100)56(104)40(20)39-17(71(110)129-63)5-28(87)48(96)55(39)103)124-58-23(8-29(88)49(97)57(58)105)76(115)134-78-66-64-60(128-75(114)22-11-36(92)80(118,119)82(121)44(22)42-19(73(112)132-66)7-31(90)51(99)62(42)136-82)34(126-78)12-122-68(107)15-3-26(85)46(94)53(101)37(15)38-16(70(109)130-64)4-27(86)47(95)54(38)102/h1-11,33-34,43-44,59-60,63-66,77-78,83-90,93-105,116-121H,12-13H2/t33-,34+,43+,44-,59-,60+,63+,64-,65-,66+,77+,78+,81+,82+/m1/s1

InChI Key

KOHCHAZCVWCDRH-CUJLTFOLSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Acalypha hispida	Plant	KNApSAcK

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.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Galloyl ester
Macrolide
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Diaryl ether
Benzoate ester
Coumaran
Pyrogallol derivative
Benzoic acid or derivatives
Benzenetriol
Phenoxy compound
Phenol ether
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Phenol
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic ketone
Lactone
Ketone
Hemiacetal
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Carboxylic acid derivative
Carbonyl hydrate
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	3.27	ALOGPS
logP	4.23	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	5.35	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	43	ChemAxon
Hydrogen Donor Count	27	ChemAxon
Polar Surface Area	889.5 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	419.31 m³·mol⁻¹	ChemAxon
Polarizability	166.32 Å³	ChemAxon
Number of Rings	18	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

154496094

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Booke F, Fauser D, Reims N, Bethge M: Unemployment due to the SARS-CoV-2-pandemic among people with and without severe disabilities: a difference-in-differences analysis. Occup Environ Med. 2022 May 2. pii: oemed-2021-108125. doi: 10.1136/oemed-2021-108125. [PubMed:35501128 ]
Ritonja JA, Aronson KJ, Leung M, Flaten L, Topouza DG, Duan QL, Durocher F, Tranmer JE, Bhatti P: Investigating the relationship between melatonin patterns and methylation in circadian genes among day shift and night shift workers. Occup Environ Med. 2022 May 2. pii: oemed-2021-108111. doi: 10.1136/oemed-2021-108111. [PubMed:35501127 ]
Kelly-Reif K, Bertke SJ, Samet J, Sood A, Schubauer-Berigan MK: Health burdens of uranium miners will extend beyond the radiation exposure compensation act deadline. Occup Environ Med. 2022 May 2. pii: oemed-2022-108311. doi: 10.1136/oemed-2022-108311. [PubMed:35501126 ]
Guseva Canu I, Gaillen-Guedy A, Antilla A, Charles S, Fraize-Frontier S, Luce D, McElvenny DM, Merletti F, Michel C, Pukkala E, Schubauer-Berigan MK, Straif K, Wild P, Richardson DB: Lung cancer mortality in the European cohort of titanium dioxide workers: a reanalysis of the exposure-response relationship. Occup Environ Med. 2022 May 2. pii: oemed-2021-108030. doi: 10.1136/oemed-2021-108030. [PubMed:35501125 ]
Ferrari V, Cristofani R, Cicardi ME, Tedesco B, Crippa V, Chierichetti M, Casarotto E, Cozzi M, Mina F, Galbiati M, Piccolella M, Carra S, Vaccari T, Nalbandian A, Kimonis V, Fortuna TR, Pandey UB, Gagliani MC, Cortese K, Rusmini P, Poletti A: Pathogenic variants of Valosin Containing Protein induce lysosomal damage and transcriptional activation of autophagy regulators in neuronal cells. Neuropathol Appl Neurobiol. 2022 May 2:e12818. doi: 10.1111/nan.12818. [PubMed:35501124 ]

Showing NP-Card for Acalyphidin D1 (NP0077502)

MOL for NP0077502 (Acalyphidin D1)

3D MOL for NP0077502 (Acalyphidin D1)

3D SDF for NP0077502 (Acalyphidin D1)

3D-SDF for NP0077502 (Acalyphidin D1)

PDB for NP0077502 (Acalyphidin D1)

3D PDB for NP0077502 (Acalyphidin D1)

SMILES for NP0077502 (Acalyphidin D1)

INCHI for NP0077502 (Acalyphidin D1)

Structure for NP0077502 (Acalyphidin D1)

3D Structure for NP0077502 (Acalyphidin D1)