Np mrd loader

Showing NP-Card for Anacyclamide A8P (NP0008902)

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Record Information
Version2.0
Created at2020-12-09 06:23:38 UTC
Updated at2021-07-15 17:01:45 UTC
NP-MRD IDNP0008902
Secondary Accession NumbersNone
Natural Product Identification
Common NameAnacyclamide A8P
Provided ByNPAtlasNPAtlas Logo
Description Anacyclamide A8P is found in Anabaena sp. 90. Based on a literature review very few articles have been published on Anacyclamide A8P.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0008902 (Anacyclamide A8P)


  Mrv1652307012120293D          

136142  0  0  0  0            999 V2000
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 71136  1  0  0  0  0
M  END
Download

3D MOL for NP0008902 (Anacyclamide A8P)

     RDKit          3D

136142  0  0  0  0  0  0  0  0999 V2000
   10.2147    0.4792   -2.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0008902 (Anacyclamide A8P)


  Mrv1652307012120293D          

136142  0  0  0  0            999 V2000
   10.2147    0.4792   -2.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3720    1.4293   -1.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0008902

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N([H])C(=O)C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]3([H])N(C1=O)C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C1=C([H])N(C3=C([H])C([H])=C([H])C([H])=C13)C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])N=C([H])N1[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C1=C([H])N=C([H])N1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C49H64N14O9/c1-27(2)15-18-61-24-30(33-9-5-6-10-38(33)61)19-35-44(67)58-36(20-31-22-51-25-53-31)43(66)55-28(3)42(65)56-29(4)48(71)62-16-7-11-39(62)46(69)60-37(21-32-23-52-26-54-32)45(68)57-34(13-14-41(50)64)49(72)63-17-8-12-40(63)47(70)59-35/h5-6,9-10,15,22-26,28-29,34-37,39-40H,7-8,11-14,16-21H2,1-4H3,(H2,50,64)(H,51,53)(H,52,54)(H,55,66)(H,56,65)(H,57,68)(H,58,67)(H,59,70)(H,60,69)/t28-,29-,34-,35-,36-,37-,39-,40-/m0/s1

> <INCHI_KEY>
OJHRPVYUQLSYHW-OQIFCOLESA-N

> <FORMULA>
C49H64N14O9

> <MOLECULAR_WEIGHT>
993.14

> <EXACT_MASS>
992.498069697

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
105.07436864536989

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3S,6S,9S,15S,18S,21S,24S,27S)-6,21-bis[(1H-imidazol-5-yl)methyl]-15,18-dimethyl-24-{[1-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}-2,5,8,14,17,20,23,26-octaoxo-1,4,7,13,16,19,22,25-octaazatricyclo[25.3.0.0^{9,13}]triacontan-3-yl]propanamide

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
-3.108591621333335

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.817617361889388

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.420489316772056

> <JCHEM_PKA_STRONGEST_BASIC>
7.0440341168499785

> <JCHEM_POLAR_SURFACE_AREA>
320.59999999999997

> <JCHEM_REFRACTIVITY>
261.21380000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3S,6S,9S,15S,18S,21S,24S,27S)-6,21-bis(3H-imidazol-4-ylmethyl)-15,18-dimethyl-24-{[1-(3-methylbut-2-en-1-yl)indol-3-yl]methyl}-2,5,8,14,17,20,23,26-octaoxo-1,4,7,13,16,19,22,25-octaazatricyclo[25.3.0.0^{9,13}]triacontan-3-yl]propanamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0008902 (Anacyclamide A8P)

     RDKit          3D

136142  0  0  0  0  0  0  0  0999 V2000
   10.2147    0.4792   -2.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3720    1.4293   -1.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9894    2.2387   -0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0843    1.5663   -1.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4173    0.7957   -2.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3128   -0.0154   -2.4035 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0569    0.4648   -2.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2271   -0.4971   -1.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727   -0.4131   -1.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6372   -0.3059    0.0450 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2966   -0.2170    0.5542 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6534   -1.1811    1.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1612   -0.8120    2.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0662   -2.9509   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1512   -4.4864   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4937   -4.6926    1.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9828    4.4486    0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0008902 (Anacyclamide A8P)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      10.215   0.479  -2.342  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.372   1.429  -1.575  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.989   2.239  -0.487  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.084   1.566  -1.837  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.417   0.796  -2.886  0.00  0.00           C+0
HETATM    6  N   UNK     0       6.313  -0.015  -2.404  0.00  0.00           N+0
HETATM    7  C   UNK     0       5.057   0.465  -2.265  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.227  -0.497  -1.767  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.773  -0.413  -1.438  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.637  -0.306   0.045  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.297  -0.217   0.554  0.00  0.00           N+0
HETATM   12  C   UNK     0       0.653  -1.181   1.389  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.161  -0.812   2.517  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.543  -2.551   1.008  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.066  -2.951  -0.288  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.151  -4.486  -0.163  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.494  -4.693   1.315  0.00  0.00           C+0
HETATM   18  N   UNK     0      -0.186  -3.480   1.859  0.00  0.00           N+0
HETATM   19  C   UNK     0      -1.154  -3.263   2.829  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.681  -3.554   4.023  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.532  -2.799   2.837  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.654  -3.755   2.670  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.869  -4.844   3.622  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.905  -5.926   3.757  0.00  0.00           C+0
HETATM   25  N   UNK     0      -3.118  -6.922   4.741  0.00  0.00           N+0
HETATM   26  O   UNK     0      -1.902  -6.013   3.040  0.00  0.00           O+0
HETATM   27  N   UNK     0      -2.801  -1.558   2.126  0.00  0.00           N+0
HETATM   28  C   UNK     0      -3.355  -1.258   0.906  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.595  -0.690   0.044  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.765  -1.496   0.411  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.744  -1.543  -1.074  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.020  -1.814  -1.739  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.971  -0.979  -2.227  0.00  0.00           C+0
HETATM   34  N   UNK     0      -7.981  -1.758  -2.743  0.00  0.00           N+0
HETATM   35  C   UNK     0      -7.669  -3.043  -2.583  0.00  0.00           C+0
HETATM   36  N   UNK     0      -6.491  -3.078  -1.980  0.00  0.00           N+0
HETATM   37  N   UNK     0      -5.711  -0.664   1.083  0.00  0.00           N+0
HETATM   38  C   UNK     0      -5.995   0.689   1.205  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.574   1.203   2.346  0.00  0.00           O+0
HETATM   40  C   UNK     0      -6.649   1.705   0.400  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.099   1.376   0.081  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.413   2.280  -1.047  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.172   3.072  -1.355  0.00  0.00           C+0
HETATM   44  N   UNK     0      -6.080   2.237  -0.768  0.00  0.00           N+0
HETATM   45  C   UNK     0      -4.805   2.113  -1.346  0.00  0.00           C+0
HETATM   46  O   UNK     0      -4.791   1.738  -2.575  0.00  0.00           O+0
HETATM   47  C   UNK     0      -3.484   2.353  -0.757  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.383   3.868  -0.517  0.00  0.00           C+0
HETATM   49  N   UNK     0      -2.448   1.929  -1.681  0.00  0.00           N+0
HETATM   50  C   UNK     0      -1.313   2.624  -2.077  0.00  0.00           C+0
HETATM   51  O   UNK     0      -1.064   2.690  -3.335  0.00  0.00           O+0
HETATM   52  C   UNK     0      -0.319   3.322  -1.230  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.397   4.804  -1.628  0.00  0.00           C+0
HETATM   54  N   UNK     0       1.012   2.889  -1.634  0.00  0.00           N+0
HETATM   55  C   UNK     0       2.185   3.152  -0.895  0.00  0.00           C+0
HETATM   56  O   UNK     0       3.223   3.465  -1.545  0.00  0.00           O+0
HETATM   57  C   UNK     0       2.326   3.101   0.570  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.983   4.449   0.922  0.00  0.00           C+0
HETATM   59  C   UNK     0       3.221   4.641   2.341  0.00  0.00           C+0
HETATM   60  C   UNK     0       4.355   4.308   3.043  0.00  0.00           C+0
HETATM   61  N   UNK     0       4.205   4.648   4.353  0.00  0.00           N+0
HETATM   62  C   UNK     0       2.969   5.192   4.440  0.00  0.00           C+0
HETATM   63  N   UNK     0       2.373   5.187   3.222  0.00  0.00           N+0
HETATM   64  N   UNK     0       3.139   2.026   1.073  0.00  0.00           N+0
HETATM   65  C   UNK     0       3.500   0.807   0.528  0.00  0.00           C+0
HETATM   66  O   UNK     0       4.767   0.586   0.416  0.00  0.00           O+0
HETATM   67  C   UNK     0       4.979  -1.643  -1.581  0.00  0.00           C+0
HETATM   68  C   UNK     0       4.697  -2.926  -1.126  0.00  0.00           C+0
HETATM   69  C   UNK     0       5.667  -3.873  -1.066  0.00  0.00           C+0
HETATM   70  C   UNK     0       6.942  -3.535  -1.467  0.00  0.00           C+0
HETATM   71  C   UNK     0       7.215  -2.267  -1.916  0.00  0.00           C+0
HETATM   72  C   UNK     0       6.259  -1.286  -1.989  0.00  0.00           C+0
HETATM   73  H   UNK     0      10.110   0.638  -3.445  0.00  0.00           H+0
HETATM   74  H   UNK     0      11.306   0.664  -2.155  0.00  0.00           H+0
HETATM   75  H   UNK     0      10.062  -0.568  -2.021  0.00  0.00           H+0
HETATM   76  H   UNK     0       9.657   3.299  -0.562  0.00  0.00           H+0
HETATM   77  H   UNK     0       9.691   1.802   0.507  0.00  0.00           H+0
HETATM   78  H   UNK     0      11.094   2.203  -0.511  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.468   2.272  -1.270  0.00  0.00           H+0
HETATM   80  H   UNK     0       8.165   0.159  -3.436  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.017   1.472  -3.663  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.765   1.464  -2.520  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.346  -1.362  -1.844  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.316   0.392  -2.011  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.144  -1.264   0.415  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.735   0.628   0.308  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.645  -2.917   0.936  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.479  -2.675  -1.184  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.151  -2.854  -0.350  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.025  -4.806  -0.780  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.756  -5.044  -0.408  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.601  -4.522   1.385  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.286  -5.624   1.733  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.704  -2.440   3.954  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.590  -3.088   2.789  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.665  -4.207   1.643  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.840  -5.369   3.294  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.199  -4.460   4.645  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.808  -7.895   4.537  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.567  -6.742   5.659  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.476  -0.704   2.712  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.043  -2.580   0.666  0.00  0.00           H+0
HETATM  103  H   UNK     0      -4.067  -2.426  -1.330  0.00  0.00           H+0
HETATM  104  H   UNK     0      -4.204  -0.694  -1.538  0.00  0.00           H+0
HETATM  105  H   UNK     0      -6.955   0.088  -2.225  0.00  0.00           H+0
HETATM  106  H   UNK     0      -8.220  -3.950  -2.870  0.00  0.00           H+0
HETATM  107  H   UNK     0      -5.968  -3.940  -1.713  0.00  0.00           H+0
HETATM  108  H   UNK     0      -6.378  -1.316   1.692  0.00  0.00           H+0
HETATM  109  H   UNK     0      -6.815   2.672   1.048  0.00  0.00           H+0
HETATM  110  H   UNK     0      -8.740   1.694   0.960  0.00  0.00           H+0
HETATM  111  H   UNK     0      -8.309   0.319  -0.044  0.00  0.00           H+0
HETATM  112  H   UNK     0      -8.847   1.750  -1.919  0.00  0.00           H+0
HETATM  113  H   UNK     0      -9.191   3.055  -0.768  0.00  0.00           H+0
HETATM  114  H   UNK     0      -7.186   4.078  -0.922  0.00  0.00           H+0
HETATM  115  H   UNK     0      -7.114   3.137  -2.443  0.00  0.00           H+0
HETATM  116  H   UNK     0      -3.300   1.901   0.205  0.00  0.00           H+0
HETATM  117  H   UNK     0      -2.641   4.109   0.260  0.00  0.00           H+0
HETATM  118  H   UNK     0      -4.366   4.195  -0.092  0.00  0.00           H+0
HETATM  119  H   UNK     0      -3.285   4.422  -1.463  0.00  0.00           H+0
HETATM  120  H   UNK     0      -2.606   0.954  -2.100  0.00  0.00           H+0
HETATM  121  H   UNK     0      -0.476   3.213  -0.151  0.00  0.00           H+0
HETATM  122  H   UNK     0       0.615   5.221  -1.846  0.00  0.00           H+0
HETATM  123  H   UNK     0      -0.861   5.395  -0.823  0.00  0.00           H+0
HETATM  124  H   UNK     0      -0.991   4.938  -2.553  0.00  0.00           H+0
HETATM  125  H   UNK     0       1.084   2.356  -2.527  0.00  0.00           H+0
HETATM  126  H   UNK     0       1.310   3.114   1.028  0.00  0.00           H+0
HETATM  127  H   UNK     0       3.955   4.434   0.337  0.00  0.00           H+0
HETATM  128  H   UNK     0       2.387   5.220   0.421  0.00  0.00           H+0
HETATM  129  H   UNK     0       5.232   3.850   2.615  0.00  0.00           H+0
HETATM  130  H   UNK     0       2.566   5.563   5.375  0.00  0.00           H+0
HETATM  131  H   UNK     0       1.406   5.572   3.103  0.00  0.00           H+0
HETATM  132  H   UNK     0       3.520   2.238   2.058  0.00  0.00           H+0
HETATM  133  H   UNK     0       3.693  -3.202  -0.807  0.00  0.00           H+0
HETATM  134  H   UNK     0       5.451  -4.874  -0.715  0.00  0.00           H+0
HETATM  135  H   UNK     0       7.733  -4.285  -1.425  0.00  0.00           H+0
HETATM  136  H   UNK     0       8.210  -2.010  -2.235  0.00  0.00           H+0
CONECT    1    2   73   74   75                                             
CONECT    2    1    3    4                                                  
CONECT    3    2   76   77   78                                             
CONECT    4    2    5   79                                                  
CONECT    5    4    6   80   81                                             
CONECT    6    5    7   72                                                  
CONECT    7    6    8   82                                                  
CONECT    8    7    9   67                                                  
CONECT    9    8   10   83   84                                             
CONECT   10    9   11   65   85                                             
CONECT   11   10   12   86                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   18   87                                             
CONECT   15   14   16   88   89                                             
CONECT   16   15   17   90   91                                             
CONECT   17   16   18   92   93                                             
CONECT   18   17   19   14                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   27   94                                             
CONECT   22   21   23   95   96                                             
CONECT   23   22   24   97   98                                             
CONECT   24   23   25   26                                                  
CONECT   25   24   99  100                                                  
CONECT   26   24                                                            
CONECT   27   21   28  101                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   37  102                                             
CONECT   31   30   32  103  104                                             
CONECT   32   31   33   36                                                  
CONECT   33   32   34  105                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36  106                                                  
CONECT   36   35   32  107                                                  
CONECT   37   30   38  108                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   44  109                                             
CONECT   41   40   42  110  111                                             
CONECT   42   41   43  112  113                                             
CONECT   43   42   44  114  115                                             
CONECT   44   43   45   40                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49  116                                             
CONECT   48   47  117  118  119                                             
CONECT   49   47   50  120                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54  121                                             
CONECT   53   52  122  123  124                                             
CONECT   54   52   55  125                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   64  126                                             
CONECT   58   57   59  127  128                                             
CONECT   59   58   60   63                                                  
CONECT   60   59   61  129                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63  130                                                  
CONECT   63   62   59  131                                                  
CONECT   64   57   65  132                                                  
CONECT   65   64   66   10                                                  
CONECT   66   65                                                            
CONECT   67    8   68   72                                                  
CONECT   68   67   69  133                                                  
CONECT   69   68   70  134                                                  
CONECT   70   69   71  135                                                  
CONECT   71   70   72  136                                                  
CONECT   72   71    6   67                                                  
CONECT   73    1                                                            
CONECT   74    1                                                            
CONECT   75    1                                                            
CONECT   76    3                                                            
CONECT   77    3                                                            
CONECT   78    3                                                            
CONECT   79    4                                                            
CONECT   80    5                                                            
CONECT   81    5                                                            
CONECT   82    7                                                            
CONECT   83    9                                                            
CONECT   84    9                                                            
CONECT   85   10                                                            
CONECT   86   11                                                            
CONECT   87   14                                                            
CONECT   88   15                                                            
CONECT   89   15                                                            
CONECT   90   16                                                            
CONECT   91   16                                                            
CONECT   92   17                                                            
CONECT   93   17                                                            
CONECT   94   21                                                            
CONECT   95   22                                                            
CONECT   96   22                                                            
CONECT   97   23                                                            
CONECT   98   23                                                            
CONECT   99   25                                                            
CONECT  100   25                                                            
CONECT  101   27                                                            
CONECT  102   30                                                            
CONECT  103   31                                                            
CONECT  104   31                                                            
CONECT  105   33                                                            
CONECT  106   35                                                            
CONECT  107   36                                                            
CONECT  108   37                                                            
CONECT  109   40                                                            
CONECT  110   41                                                            
CONECT  111   41                                                            
CONECT  112   42                                                            
CONECT  113   42                                                            
CONECT  114   43                                                            
CONECT  115   43                                                            
CONECT  116   47                                                            
CONECT  117   48                                                            
CONECT  118   48                                                            
CONECT  119   48                                                            
CONECT  120   49                                                            
CONECT  121   52                                                            
CONECT  122   53                                                            
CONECT  123   53                                                            
CONECT  124   53                                                            
CONECT  125   54                                                            
CONECT  126   57                                                            
CONECT  127   58                                                            
CONECT  128   58                                                            
CONECT  129   60                                                            
CONECT  130   62                                                            
CONECT  131   63                                                            
CONECT  132   64                                                            
CONECT  133   68                                                            
CONECT  134   69                                                            
CONECT  135   70                                                            
CONECT  136   71                                                            
MASTER        0    0    0    0    0    0    0    0  136    0  284    0
END
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3D PDB for NP0008902 (Anacyclamide A8P)

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SMILES for NP0008902 (Anacyclamide A8P)
[H]N([H])C(=O)C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]3([H])N(C1=O)C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C1=C([H])N(C3=C([H])C([H])=C([H])C([H])=C13)C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])N=C([H])N1[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C1=C([H])N=C([H])N1[H]
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INCHI for NP0008902 (Anacyclamide A8P)
InChI=1S/C49H64N14O9/c1-27(2)15-18-61-24-30(33-9-5-6-10-38(33)61)19-35-44(67)58-36(20-31-22-51-25-53-31)43(66)55-28(3)42(65)56-29(4)48(71)62-16-7-11-39(62)46(69)60-37(21-32-23-52-26-54-32)45(68)57-34(13-14-41(50)64)49(72)63-17-8-12-40(63)47(70)59-35/h5-6,9-10,15,22-26,28-29,34-37,39-40H,7-8,11-14,16-21H2,1-4H3,(H2,50,64)(H,51,53)(H,52,54)(H,55,66)(H,56,65)(H,57,68)(H,58,67)(H,59,70)(H,60,69)/t28-,29-,34-,35-,36-,37-,39-,40-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
3-[(3S,6S,9S,15S,18S,21S,24S,27S)-5,8,17,20,23,26-Hexahydroxy-6,21-bis[(1H-imidazol-5-yl)methyl]-15,18-dimethyl-24-{[1-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}-2,14-dioxo-1,4,7,13,16,19,22,25-octaazatricyclo[25.3.0.0,]triaconta-4,7,16,19,22,25-hexaen-3-yl]propanimidateGenerator
Chemical FormulaC49H64N14O9
Average Mass993.1400 Da
Monoisotopic Mass992.49807 Da
IUPAC Name3-[(3S,6S,9S,15S,18S,21S,24S,27S)-6,21-bis[(1H-imidazol-5-yl)methyl]-15,18-dimethyl-24-{[1-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}-2,5,8,14,17,20,23,26-octaoxo-1,4,7,13,16,19,22,25-octaazatricyclo[25.3.0.0^{9,13}]triacontan-3-yl]propanamide
Traditional Name3-[(3S,6S,9S,15S,18S,21S,24S,27S)-6,21-bis(3H-imidazol-4-ylmethyl)-15,18-dimethyl-24-{[1-(3-methylbut-2-en-1-yl)indol-3-yl]methyl}-2,5,8,14,17,20,23,26-octaoxo-1,4,7,13,16,19,22,25-octaazatricyclo[25.3.0.0^{9,13}]triacontan-3-yl]propanamide
CAS Registry NumberNot Available
SMILES
C[C@@H]1NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC2=CN(CC=C(C)C)C3=CC=CC=C23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O
InChI Identifier
InChI=1S/C49H64N14O9/c1-27(2)15-18-61-24-30(33-9-5-6-10-38(33)61)19-35-44(67)58-36(20-31-22-51-25-53-31)43(66)55-28(3)42(65)56-29(4)48(71)62-16-7-11-39(62)46(69)60-37(21-32-23-52-26-54-32)45(68)57-34(13-14-41(50)64)49(72)63-17-8-12-40(63)47(70)59-35/h5-6,9-10,15,22-26,28-29,34-37,39-40H,7-8,11-14,16-21H2,1-4H3,(H2,50,64)(H,51,53)(H,52,54)(H,55,66)(H,56,65)(H,57,68)(H,58,67)(H,59,70)(H,60,69)/t28-,29-,34-,35-,36-,37-,39-,40-/m0/s1
InChI KeyOJHRPVYUQLSYHW-OQIFCOLESA-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
Anabaena sp. 90NPAtlas
Chemical Taxonomy
ClassificationNot classified
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
logP1.01ALOGPS
logP-3.1ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)11.42ChemAxon
pKa (Strongest Basic)7.04ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area320.6 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity261.21 m³·mol⁻¹ChemAxon
Polarizability105.07 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA028846  
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 Compound146684863  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References