Np mrd loader

Showing NP-Card for Anogeissusin B (NP0056461)

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Record Information
Version1.0
Created at2022-04-28 02:14:32 UTC
Updated at2022-04-28 02:14:32 UTC
NP-MRD IDNP0056461
Secondary Accession NumbersNone
Natural Product Identification
Common NameAnogeissusin B
Description(1R,2R,20R,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-15-[(1R,2R,20R,42S,46S)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1³⁸,⁴².0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁴⁵.0³⁴,³⁹]Hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-46-yl]-46-[(2R,3R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1³⁸,⁴².0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁴⁵.0³⁴,³⁹]Hexatetraconta-5,7,9,11(16),12,14,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin. Anogeissusin B is found in Anogeissus acuminata var. lanceolata. It was first documented in 2000 (PMID: 35476376). Based on a literature review a significant number of articles have been published on (1R,2R,20R,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-15-[(1R,2R,20R,42S,46S)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1³⁸,⁴².0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁴⁵.0³⁴,³⁹]Hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-46-yl]-46-[(2R,3R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1³⁸,⁴².0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁴⁵.0³⁴,³⁹]Hexatetraconta-5,7,9,11(16),12,14,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone (PMID: 35477185) (PMID: 35477184) (PMID: 35477183) (PMID: 35477182).
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0056461 (Anogeissusin B)


  Mrv1652304282204142D          

154174  0  0  1  0            999 V2000
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M  END
Download

3D MOL for NP0056461 (Anogeissusin B)

     RDKit          3D

216236  0  0  0  0  0  0  0  0999 V2000
   -7.2264    3.7911   -4.5361 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6141    0.2301   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9529   -0.3779   -0.4133 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0796   -4.1775   -3.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2881   -4.3852   -3.7797 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9471   -5.2429   -3.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3798   -6.4827   -3.7390 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2750   -4.9922   -3.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0778   -6.1495   -3.2532 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -3.7141   -3.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2726   -3.6866   -3.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2744    1.2245    0.3971 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0056461 (Anogeissusin B)


  Mrv1652304282204142D          

154174  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
NP0056461

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C([C@@H]1[C@@H]3OC(=O)C4=C(C(O)=C(O)C(O)=C14)C1=C4C(=C(O)C(O)=C1O)C1=C(O)C(O)=C(O)C=C1C(=O)O[C@@H]1COC(=O)C5=C(C(O)=C(O)C(O)=C5[C@@H]5[C@@H]6OC(=O)C7=C(C(O)=C(O)C(O)=C57)C5=C7C(=C(O)C(O)=C5O)C5=C(O)C(O)=C(O)C=C5C(=O)O[C@@H]5COC(=O)C8=CC(O)=C(O)C(O)=C8C8=C(O)C(O)=C(O)C=C8C(=O)O[C@H]5[C@@H]6OC7=O)C5=C(O)C(O)=C(O)C=C5C(=O)O[C@H]1[C@@H]3OC4=O)=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C97H62O57/c98-19-9-20(99)36(81-13(19)3-28(107)80(148-81)12-1-21(100)54(108)22(101)2-12)47-44-52-42(70(124)78(132)72(44)126)40-50-38(66(120)75(129)68(40)122)34-17(7-26(105)58(112)63(34)117)90(136)147-30-11-145-93(139)49-37(35-18(8-27(106)59(113)64(35)118)92(138)150-83(30)86(153-96(50)142)84(47)151-94(52)140)65(119)77(131)73(127)45(49)48-46-53-43(71(125)79(133)74(46)128)41-51-39(67(121)76(130)69(41)123)33-16(6-25(104)57(111)62(33)116)89(135)146-29-10-144-88(134)14-4-23(102)55(109)60(114)31(14)32-15(5-24(103)56(110)61(32)115)91(137)149-82(29)87(154-97(51)143)85(48)152-95(53)141/h1-2,4-9,28-30,47-48,80,82-87,98-133H,3,10-11H2/t28-,29-,30-,47+,48+,80-,82-,83-,84+,85+,86+,87+/m1/s1

> <INCHI_KEY>
WIDDOALTJRLESQ-UPONPQSRSA-N

> <FORMULA>
C97H62O57

> <MOLECULAR_WEIGHT>
2139.506

> <EXACT_MASS>
2138.195285336

> <JCHEM_ACCEPTOR_COUNT>
47

> <JCHEM_ATOM_COUNT>
216

> <JCHEM_AVERAGE_POLARIZABILITY>
187.08734902182084

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
36

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,20R,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-15-[(1R,2R,20R,42S,46S)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1^{38,42}.0^{2,20}.0^{5,10}.0^{11,16}.0^{23,28}.0^{33,45}.0^{34,39}]hexatetraconta-5,7,9,11,13,15,23,25,27,29,31,33(45),34(39),35,37-pentadecaen-46-yl]-46-[(2R,3R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1^{38,42}.0^{2,20}.0^{5,10}.0^{11,16}.0^{23,28}.0^{33,45}.0^{34,39}]hexatetraconta-5,7,9,11(16),12,14,23,25,27,29,31,33(45),34(39),35,37-pentadecaene-4,17,22,40,44-pentone

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
6.432463111666666

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
21

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.379875011098877

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.018046946825847

> <JCHEM_PKA_STRONGEST_BASIC>
-6.731205944990273

> <JCHEM_POLAR_SURFACE_AREA>
1000.5100000000006

> <JCHEM_REFRACTIVITY>
495.95579999999916

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,20R,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-15-[(1R,2R,20R,42S,46S)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1^{38,42}.0^{2,20}.0^{5,10}.0^{11,16}.0^{23,28}.0^{33,45}.0^{34,39}]hexatetraconta-5,7,9,11,13,15,23,25,27,29,31,33(45),34(39),35,37-pentadecaen-46-yl]-46-[(2R,3R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1^{38,42}.0^{2,20}.0^{5,10}.0^{11,16}.0^{23,28}.0^{33,45}.0^{34,39}]hexatetraconta-5,7,9,11(16),12,14,23,25,27,29,31,33(45),34(39),35,37-pentadecaene-4,17,22,40,44-pentone

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0056461 (Anogeissusin B)

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PDB for NP0056461 (Anogeissusin B)
HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      29.257  -5.521   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.457  -6.485   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.223  -8.007   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.787  -8.565   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.586  -7.601   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      27.821  -6.079   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.055  -7.439   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      25.805  -5.952   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      24.679  -8.130   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      23.895  -9.456   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.953 -10.995   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.465 -12.026   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      26.257 -12.845   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      27.772 -12.569   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      28.694 -13.974   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      28.897 -11.518   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.001 -12.592   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.483 -12.174   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      31.861 -10.681   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      30.758  -9.607   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      29.276 -10.025   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      31.523  -7.939   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      33.446 -11.005   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      32.622 -13.325   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      24.982 -12.291   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      24.204 -13.619   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      25.131 -15.173   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      22.699 -13.290   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      23.993 -14.125   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      23.917 -15.663   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      22.547 -16.366   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.253 -15.531   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.329 -13.993   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      19.871 -13.281   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.608 -14.163   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.213 -13.510   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.082 -11.975   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.344 -11.094   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      19.880 -11.741   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.219 -10.979   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      21.078 -12.643   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      21.228  -9.439   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      22.566  -8.678   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      21.749  -7.454   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      21.720  -8.994   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      20.371  -9.739   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      19.462 -10.872   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      19.053  -8.944   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      17.705  -9.688   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      16.386  -8.893   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      16.415  -7.353   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      17.763  -6.609   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      19.082  -7.404   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      20.430  -6.659   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      20.459  -5.120   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      21.807  -4.375   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      21.837  -2.835   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      20.518  -2.040   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      19.170  -2.785   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      18.362  -1.474   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      19.633  -0.604   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      19.516   0.931   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      18.127   1.598   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      16.856   0.728   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      17.158  -0.923   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      15.445  -0.997   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      14.238   0.084   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      14.262  -1.984   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      13.801  -3.453   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      14.206  -4.938   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      14.982  -5.737   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      16.871  -6.217   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      18.283  -5.604   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      19.755  -5.882   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      19.140  -4.324   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      15.503  -5.966   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      15.047  -7.437   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      15.552  -9.284   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      13.507  -7.459   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      14.957  -7.978   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      15.185 -10.189   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      14.058 -10.489   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      12.608  -9.970   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      12.333  -8.455   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      10.751  -8.093   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       9.721  -9.238   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0       8.215  -8.919   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0       7.738  -7.455   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0       8.767  -6.310   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      10.410  -6.591   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      11.540  -5.545   0.000  0.00  0.00           C+0
HETATM   92  O   UNK     0      11.630  -7.249   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      11.199  -4.043   0.000  0.00  0.00           O+0
HETATM   94  C   UNK     0      12.330  -2.997   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      11.255  -1.992   0.000  0.00  0.00           C+0
HETATM   96  O   UNK     0      11.577  -3.498   0.000  0.00  0.00           O+0
HETATM   97  C   UNK     0      10.433  -4.529   0.000  0.00  0.00           C+0
HETATM   98  O   UNK     0       9.586  -5.739   0.000  0.00  0.00           O+0
HETATM   99  C   UNK     0       8.968  -4.054   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0       7.825  -5.086   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0       6.360  -4.611   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0       6.038  -3.105   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0       7.182  -2.074   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0       8.647  -2.548   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0       9.790  -1.517   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0       9.469  -0.011   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0       8.004   0.464   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0       7.682   1.970   0.000  0.00  0.00           C+0
HETATM  109  C   UNK     0       8.826   3.001   0.000  0.00  0.00           C+0
HETATM  110  C   UNK     0      10.291   2.527   0.000  0.00  0.00           C+0
HETATM  111  C   UNK     0      10.612   1.020   0.000  0.00  0.00           C+0
HETATM  112  O   UNK     0      12.077   0.546   0.000  0.00  0.00           O+0
HETATM  113  C   UNK     0      13.221   1.577   0.000  0.00  0.00           C+0
HETATM  114  C   UNK     0      12.900   3.083   0.000  0.00  0.00           C+0
HETATM  115  C   UNK     0      11.435   3.558   0.000  0.00  0.00           C+0
HETATM  116  O   UNK     0      13.457   4.602   0.000  0.00  0.00           O+0
HETATM  117  C   UNK     0      14.686   1.103   0.000  0.00  0.00           C+0
HETATM  118  C   UNK     0      15.830   2.134   0.000  0.00  0.00           C+0
HETATM  119  C   UNK     0      17.295   1.659   0.000  0.00  0.00           C+0
HETATM  120  C   UNK     0      17.616   0.153   0.000  0.00  0.00           C+0
HETATM  121  C   UNK     0      16.472  -0.878   0.000  0.00  0.00           C+0
HETATM  122  C   UNK     0      15.007  -0.403   0.000  0.00  0.00           C+0
HETATM  123  O   UNK     0      15.797  -2.242   0.000  0.00  0.00           O+0
HETATM  124  O   UNK     0      18.897  -0.098   0.000  0.00  0.00           O+0
HETATM  125  O   UNK     0      18.713   2.798   0.000  0.00  0.00           O+0
HETATM  126  O   UNK     0       8.375   4.547   0.000  0.00  0.00           O+0
HETATM  127  O   UNK     0       6.219  -0.042   0.000  0.00  0.00           O+0
HETATM  128  O   UNK     0       7.169  -0.554   0.000  0.00  0.00           O+0
HETATM  129  O   UNK     0       4.458  -2.805   0.000  0.00  0.00           O+0
HETATM  130  O   UNK     0       4.890  -5.254   0.000  0.00  0.00           O+0
HETATM  131  O   UNK     0       6.142  -7.724   0.000  0.00  0.00           O+0
HETATM  132  O   UNK     0       7.067 -10.065   0.000  0.00  0.00           O+0
HETATM  133  O   UNK     0       9.146 -10.850   0.000  0.00  0.00           O+0
HETATM  134  O   UNK     0      11.920 -11.204   0.000  0.00  0.00           O+0
HETATM  135  O   UNK     0      13.446 -12.041   0.000  0.00  0.00           O+0
HETATM  136  O   UNK     0      16.836 -10.536   0.000  0.00  0.00           O+0
HETATM  137  O   UNK     0      17.535   3.278   0.000  0.00  0.00           O+0
HETATM  138  O   UNK     0      20.619   2.174   0.000  0.00  0.00           O+0
HETATM  139  O   UNK     0      21.517  -0.962   0.000  0.00  0.00           O+0
HETATM  140  O   UNK     0      20.885  -0.240   0.000  0.00  0.00           O+0
HETATM  141  O   UNK     0      23.331  -2.187   0.000  0.00  0.00           O+0
HETATM  142  O   UNK     0      23.387  -4.570   0.000  0.00  0.00           O+0
HETATM  143  O   UNK     0      17.338  -4.977   0.000  0.00  0.00           O+0
HETATM  144  O   UNK     0      14.560  -6.650   0.000  0.00  0.00           O+0
HETATM  145  O   UNK     0      14.650  -9.095   0.000  0.00  0.00           O+0
HETATM  146  O   UNK     0      15.751 -12.957   0.000  0.00  0.00           O+0
HETATM  147  O   UNK     0      16.439 -14.953   0.000  0.00  0.00           O+0
HETATM  148  O   UNK     0      18.740 -15.833   0.000  0.00  0.00           O+0
HETATM  149  O   UNK     0      19.914 -16.493   0.000  0.00  0.00           O+0
HETATM  150  O   UNK     0      22.302 -17.972   0.000  0.00  0.00           O+0
HETATM  151  O   UNK     0      24.476 -17.209   0.000  0.00  0.00           O+0
HETATM  152  O   UNK     0      31.843  -8.875   0.000  0.00  0.00           O+0
HETATM  153  O   UNK     0      31.531  -5.273   0.000  0.00  0.00           O+0
HETATM  154  O   UNK     0      29.552  -3.913   0.000  0.00  0.00           O+0
CONECT    1    2    6  154                                                  
CONECT    2    1    3  153                                                  
CONECT    3    2    4  152                                                  
CONECT    4    3    5   21                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   43                                                  
CONECT   11   10   12   25                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20   23                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20    4   16                                                  
CONECT   22   20                                                            
CONECT   23   19                                                            
CONECT   24   18                                                            
CONECT   25   11   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31  151                                                  
CONECT   31   30   32  150                                                  
CONECT   32   31   33  149                                                  
CONECT   33   32   28   34                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36  148                                                  
CONECT   36   35   37  147                                                  
CONECT   37   36   38  146                                                  
CONECT   38   37   39   49                                                  
CONECT   39   38   34   40                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   10   44                                                  
CONECT   44   43   45   54                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   53                                                  
CONECT   49   48   38   50                                                  
CONECT   50   49   51  145                                                  
CONECT   51   50   52  144                                                  
CONECT   52   51   53  143                                                  
CONECT   53   52   48   54                                                  
CONECT   54   53   44   55                                                  
CONECT   55   54   56   75                                                  
CONECT   56   55   57  142                                                  
CONECT   57   56   58  141                                                  
CONECT   58   57   59  140                                                  
CONECT   59   58   60   75                                                  
CONECT   60   59   61   65                                                  
CONECT   61   60   62  139                                                  
CONECT   62   61   63  138                                                  
CONECT   63   62   64  137                                                  
CONECT   64   63   65                                                       
CONECT   65   64   60   66                                                  
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69                                                       
CONECT   69   68   70   94                                                  
CONECT   70   69   71   76                                                  
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   55   59                                                  
CONECT   76   70   77                                                       
CONECT   77   76   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77   80   84                                                  
CONECT   80   79   81                                                       
CONECT   81   80   82  136                                                  
CONECT   82   81   83  135                                                  
CONECT   83   82   84  134                                                  
CONECT   84   83   79   85                                                  
CONECT   85   84   86   90                                                  
CONECT   86   85   87  133                                                  
CONECT   87   86   88  132                                                  
CONECT   88   87   89  131                                                  
CONECT   89   88   90  100                                                  
CONECT   90   89   85   91                                                  
CONECT   91   90   92   93                                                  
CONECT   92   91                                                            
CONECT   93   91   94                                                       
CONECT   94   93   69   95                                                  
CONECT   95   94   96  105                                                  
CONECT   96   95   97                                                       
CONECT   97   96   98   99                                                  
CONECT   98   97                                                            
CONECT   99   97  100  104                                                  
CONECT  100   99   89  101                                                  
CONECT  101  100  102  130                                                  
CONECT  102  101  103  129                                                  
CONECT  103  102  104  128                                                  
CONECT  104  103   99  105                                                  
CONECT  105  104   95  106                                                  
CONECT  106  105  107  111                                                  
CONECT  107  106  108  127                                                  
CONECT  108  107  109                                                       
CONECT  109  108  110  126                                                  
CONECT  110  109  111  115                                                  
CONECT  111  110  106  112                                                  
CONECT  112  111  113                                                       
CONECT  113  112  114  117                                                  
CONECT  114  113  115  116                                                  
CONECT  115  114  110                                                       
CONECT  116  114                                                            
CONECT  117  113  118  122                                                  
CONECT  118  117  119                                                       
CONECT  119  118  120  125                                                  
CONECT  120  119  121  124                                                  
CONECT  121  120  122  123                                                  
CONECT  122  121  117                                                       
CONECT  123  121                                                            
CONECT  124  120                                                            
CONECT  125  119                                                            
CONECT  126  109                                                            
CONECT  127  107                                                            
CONECT  128  103                                                            
CONECT  129  102                                                            
CONECT  130  101                                                            
CONECT  131   88                                                            
CONECT  132   87                                                            
CONECT  133   86                                                            
CONECT  134   83                                                            
CONECT  135   82                                                            
CONECT  136   81                                                            
CONECT  137   63                                                            
CONECT  138   62                                                            
CONECT  139   61                                                            
CONECT  140   58                                                            
CONECT  141   57                                                            
CONECT  142   56                                                            
CONECT  143   52                                                            
CONECT  144   51                                                            
CONECT  145   50                                                            
CONECT  146   37                                                            
CONECT  147   36                                                            
CONECT  148   35                                                            
CONECT  149   32                                                            
CONECT  150   31                                                            
CONECT  151   30                                                            
CONECT  152    3                                                            
CONECT  153    2                                                            
CONECT  154    1                                                            
MASTER        0    0    0    0    0    0    0    0  154    0  348    0
END

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3D PDB for NP0056461 (Anogeissusin B)
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SMILES for NP0056461 (Anogeissusin B)
O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C([C@@H]1[C@@H]3OC(=O)C4=C(C(O)=C(O)C(O)=C14)C1=C4C(=C(O)C(O)=C1O)C1=C(O)C(O)=C(O)C=C1C(=O)O[C@@H]1COC(=O)C5=C(C(O)=C(O)C(O)=C5[C@@H]5[C@@H]6OC(=O)C7=C(C(O)=C(O)C(O)=C57)C5=C7C(=C(O)C(O)=C5O)C5=C(O)C(O)=C(O)C=C5C(=O)O[C@@H]5COC(=O)C8=CC(O)=C(O)C(O)=C8C8=C(O)C(O)=C(O)C=C8C(=O)O[C@H]5[C@@H]6OC7=O)C5=C(O)C(O)=C(O)C=C5C(=O)O[C@H]1[C@@H]3OC4=O)=C(O)C=C2O
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INCHI for NP0056461 (Anogeissusin B)
InChI=1S/C97H62O57/c98-19-9-20(99)36(81-13(19)3-28(107)80(148-81)12-1-21(100)54(108)22(101)2-12)47-44-52-42(70(124)78(132)72(44)126)40-50-38(66(120)75(129)68(40)122)34-17(7-26(105)58(112)63(34)117)90(136)147-30-11-145-93(139)49-37(35-18(8-27(106)59(113)64(35)118)92(138)150-83(30)86(153-96(50)142)84(47)151-94(52)140)65(119)77(131)73(127)45(49)48-46-53-43(71(125)79(133)74(46)128)41-51-39(67(121)76(130)69(41)123)33-16(6-25(104)57(111)62(33)116)89(135)146-29-10-144-88(134)14-4-23(102)55(109)60(114)31(14)32-15(5-24(103)56(110)61(32)115)91(137)149-82(29)87(154-97(51)143)85(48)152-95(53)141/h1-2,4-9,28-30,47-48,80,82-87,98-133H,3,10-11H2/t28-,29-,30-,47+,48+,80-,82-,83-,84+,85+,86+,87+/m1/s1
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SynonymsNot Available
Chemical FormulaC97H62O57
Average Mass2139.5060 Da
Monoisotopic Mass2138.19529 Da
IUPAC Name(1R,2R,20R,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-15-[(1R,2R,20R,42S,46S)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1^{38,42}.0^{2,20}.0^{5,10}.0^{11,16}.0^{23,28}.0^{33,45}.0^{34,39}]hexatetraconta-5,7,9,11,13,15,23,25,27,29,31,33(45),34(39),35,37-pentadecaen-46-yl]-46-[(2R,3R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1^{38,42}.0^{2,20}.0^{5,10}.0^{11,16}.0^{23,28}.0^{33,45}.0^{34,39}]hexatetraconta-5,7,9,11(16),12,14,23,25,27,29,31,33(45),34(39),35,37-pentadecaene-4,17,22,40,44-pentone
Traditional Name(1R,2R,20R,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-15-[(1R,2R,20R,42S,46S)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1^{38,42}.0^{2,20}.0^{5,10}.0^{11,16}.0^{23,28}.0^{33,45}.0^{34,39}]hexatetraconta-5,7,9,11,13,15,23,25,27,29,31,33(45),34(39),35,37-pentadecaen-46-yl]-46-[(2R,3R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-8-yl]-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1^{38,42}.0^{2,20}.0^{5,10}.0^{11,16}.0^{23,28}.0^{33,45}.0^{34,39}]hexatetraconta-5,7,9,11(16),12,14,23,25,27,29,31,33(45),34(39),35,37-pentadecaene-4,17,22,40,44-pentone
CAS Registry NumberNot Available
SMILES
O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C([C@@H]1[C@@H]3OC(=O)C4=C(C(O)=C(O)C(O)=C14)C1=C4C(=C(O)C(O)=C1O)C1=C(O)C(O)=C(O)C=C1C(=O)O[C@@H]1COC(=O)C5=C(C(O)=C(O)C(O)=C5[C@@H]5[C@@H]6OC(=O)C7=C(C(O)=C(O)C(O)=C57)C5=C7C(=C(O)C(O)=C5O)C5=C(O)C(O)=C(O)C=C5C(=O)O[C@@H]5COC(=O)C8=CC(O)=C(O)C(O)=C8C8=C(O)C(O)=C(O)C=C8C(=O)O[C@H]5[C@@H]6OC7=O)C5=C(O)C(O)=C(O)C=C5C(=O)O[C@H]1[C@@H]3OC4=O)=C(O)C=C2O
InChI Identifier
InChI=1S/C97H62O57/c98-19-9-20(99)36(81-13(19)3-28(107)80(148-81)12-1-21(100)54(108)22(101)2-12)47-44-52-42(70(124)78(132)72(44)126)40-50-38(66(120)75(129)68(40)122)34-17(7-26(105)58(112)63(34)117)90(136)147-30-11-145-93(139)49-37(35-18(8-27(106)59(113)64(35)118)92(138)150-83(30)86(153-96(50)142)84(47)151-94(52)140)65(119)77(131)73(127)45(49)48-46-53-43(71(125)79(133)74(46)128)41-51-39(67(121)76(130)69(41)123)33-16(6-25(104)57(111)62(33)116)89(135)146-29-10-144-88(134)14-4-23(102)55(109)60(114)31(14)32-15(5-24(103)56(110)61(32)115)91(137)149-82(29)87(154-97(51)143)85(48)152-95(53)141/h1-2,4-9,28-30,47-48,80,82-87,98-133H,3,10-11H2/t28-,29-,30-,47+,48+,80-,82-,83-,84+,85+,86+,87+/m1/s1
InChI KeyWIDDOALTJRLESQ-UPONPQSRSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anogeissus acuminataPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as complex tannins. These are tannins made of a catechin bound to a gallotannin or elagitannin.
KingdomOrganic compounds  
Super ClassPhenylpropanoids and polyketides  
ClassTannins  
Sub ClassComplex tannins  
Direct ParentComplex tannins  
Alternative Parents
Substituents
  • Complex tannin
    • 

  • Epigallocatechin
    • 

  • Catechin
    • 

  • Hydroxyflavonoid
    • 

  • Flavan-3-ol
    • 

  • 7-hydroxyflavonoid
    • 

  • 5-hydroxyflavonoid
    • 

  • 4'-hydroxyflavonoid
    • 

  • 3-hydroxyflavonoid
    • 

  • 3'-hydroxyflavonoid
    • 

  • Flavan
    • 

  • Gallic acid or derivatives
    • 

  • 2-benzopyran
    • 

  • 1-benzopyran
    • 

  • Isochromane
    • 

  • Benzopyran
    • 

  • Chromane
    • 

  • Pyrogallol derivative
    • 

  • Benzenetriol
    • 

  • 1-hydroxy-4-unsubstituted benzenoid
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Alkyl aryl ether
    • 

  • Benzenoid
    • 

  • Monocyclic benzene moiety
    • 

  • Secondary alcohol
    • 

  • Lactone
    • 

  • Carboxylic acid ester
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Polyol
    • 

  • Ether
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Alcohol
    • 

  • 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
logP3.74ALOGPS
logP6.43ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)7.02ChemAxon
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count47ChemAxon
Hydrogen Donor Count36ChemAxon
Polar Surface Area1000.51 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity495.96 m³·mol⁻¹ChemAxon
Polarizability187.09 ųChemAxon
Number of Rings21ChemAxon
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 Compound163067712  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Nagendra L, Boro H, Mannar V: Bacterial Infections in Diabetes. 2000. [PubMed:35476376  ] 
  2. Mungmunpuntipantip R, Wiwanitkit V: Antineutrophil cytoplasmic antibody, glomerulonephritis and inactivated SARS-CoV-2 vaccine: comment on the article by Garcia et al. ACR Open Rheumatol. 2022 Apr 27. doi: 10.1002/acr2.11438. [PubMed:35477185  ] 
  3. Zhang J, Bellocco R, Sandborgh-Englund G, Yu J, Sallberg Chen M, Ye W: Poor oral health and esophageal cancer risk: a nationwide cohort study. Cancer Epidemiol Biomarkers Prev. 2022 Apr 27. pii: 694791. doi: 10.1158/1055-9965.EPI-22-0151. [PubMed:35477184  ] 
  4. Silva TCD, Santos WAD, Pinto SAG, Rocha PRD, Hurtado ECP, Bonamin LV: Phenotypic Changes in Mammary Adenocarcinoma (4T1) cells In Vitro after Treatment with Carcinosinum. Homeopathy. 2022 Apr 27. doi: 10.1055/s-0041-1740967. [PubMed:35477183  ] 
  5. Mukherjee S, Bandlamudi C, Hellmann MD, Kemel Y, Drill E, Rizvi H, Tkachuk K, Khurram A, Walsh MF, Zauderer MG, Mandelker D, Topka S, Zehir A, Srinivasan P, Esai Selvan M, Carlo MI, Cadoo KA, Latham A, Hamilton JG, Liu YL, Lipkin SM, Belhadj S, Bond GL, Gumus ZH, Klein RJ, Ladanyi M, Solit DB, Robson ME, Jones DR, Kris MG, Vijai J, Stadler ZK, Amos CI, Taylor BS, Berger MF, Rudin CM, Offit K: Germline Pathogenic Variants Impact Clinicopathology of Advanced Lung Cancer. Cancer Epidemiol Biomarkers Prev. 2022 Apr 27. pii: 694787. doi: 10.1158/1055-9965.EPI-21-1287. [PubMed:35477182  ]