Np mrd loader

Showing NP-Card for Arbumelin (NP0014192)

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Record Information
Version2.0
Created at2021-01-05 23:25:40 UTC
Updated at2021-07-15 17:16:38 UTC
NP-MRD IDNP0014192
Secondary Accession NumbersNone
Natural Product Identification
Common NameArbumelin
Provided ByNPAtlasNPAtlas Logo
Description Arbumelin is found in Calcarisporium arbuscula. Arbumelin was first documented in 2015 (PMID: 26013262). Based on a literature review very few articles have been published on (3S,6S,9S,15R,18R,21S)-21-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-15-[(4-methoxyphenyl)methyl]-6-(2-methylpropyl)-3,18-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonaazacycloheptacosa-1,4,7,10,13,16,19,22,25-nonaene-2,5,8,11,14,17,20,23,26-nonol.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0014192 (Arbumelin)


  Mrv1652307042107003D          

128130  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0014192 (Arbumelin)

     RDKit          3D

128130  0  0  0  0  0  0  0  0999 V2000
    8.4914   -3.8286   -3.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0076   -4.2345   -2.4708 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8032   -3.8444   -1.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3942   -4.2922   -0.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2002   -3.9146   -0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0014192 (Arbumelin)


  Mrv1652307042107003D          

128130  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0014192

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C44H63N9O12/c1-23(2)16-30-41(61)52-37(24(3)4)43(63)47-19-34(56)45-20-35(57)49-33(22-54)42(62)53-38(25(5)6)44(64)51-31(17-27-10-14-29(65-7)15-11-27)39(59)46-21-36(58)48-32(40(60)50-30)18-26-8-12-28(55)13-9-26/h8-15,23-25,30-33,37-38,54-55H,16-22H2,1-7H3,(H,45,56)(H,46,59)(H,47,63)(H,48,58)(H,49,57)(H,50,60)(H,51,64)(H,52,61)(H,53,62)/t30-,31+,32-,33-,37-,38+/m0/s1

> <INCHI_KEY>
NEYOGVGZRXFARK-PUSNUYKRSA-N

> <FORMULA>
C44H63N9O12

> <MOLECULAR_WEIGHT>
910.039

> <EXACT_MASS>
909.459618505

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
95.01152883754182

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,15R,18R,21S)-21-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-15-[(4-methoxyphenyl)methyl]-6-(2-methylpropyl)-3,18-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonaazacycloheptacosane-2,5,8,11,14,17,20,23,26-nonone

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
-1.7013569226666656

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.359052674066662

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.497092993266609

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958331586739125

> <JCHEM_POLAR_SURFACE_AREA>
311.5899999999999

> <JCHEM_REFRACTIVITY>
233.08550000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,15R,18R,21S)-21-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-3,18-diisopropyl-15-[(4-methoxyphenyl)methyl]-6-(2-methylpropyl)-1,4,7,10,13,16,19,22,25-nonaazacycloheptacosane-2,5,8,11,14,17,20,23,26-nonone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0014192 (Arbumelin)

     RDKit          3D

128130  0  0  0  0  0  0  0  0999 V2000
    8.4914   -3.8286   -3.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0076   -4.2345   -2.4708 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8032   -3.8444   -1.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3942   -4.2922   -0.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2002   -3.9146   -0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3619   -3.0476   -0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0952   -2.6788   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3282   -1.3899    0.7161 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7136   -0.3277   -0.1525 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7303    0.6270   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6013    0.7249   -0.9681 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9531    1.5790    1.0984 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7261    0.8337    2.1877 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9621    1.8308    3.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0555    0.3389    1.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7529    2.7106    0.6822 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725    3.7883   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    4.0004   -1.1972 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0014192 (Arbumelin)

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       8.491  -3.829  -3.718  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.008  -4.234  -2.471  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.803  -3.844  -1.912  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.394  -4.292  -0.668  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.200  -3.915  -0.098  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.362  -3.048  -0.793  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.095  -2.679  -0.103  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.328  -1.390   0.716  0.00  0.00           C+0
HETATM    9  N   UNK     0       3.714  -0.328  -0.153  0.00  0.00           N+0
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HETATM   11  O   UNK     0       5.601   0.725  -0.968  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.953   1.579   1.098  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.726   0.834   2.188  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.962   1.831   3.330  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.056   0.339   1.737  0.00  0.00           C+0
HETATM   16  N   UNK     0       5.753   2.711   0.682  0.00  0.00           N+0
HETATM   17  C   UNK     0       5.372   3.788  -0.130  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.060   4.000  -1.197  0.00  0.00           O+0
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HETATM   20  C   UNK     0       3.601   4.715   1.389  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.633   4.658   2.357  0.00  0.00           O+0
HETATM   22  N   UNK     0       3.378   4.796  -1.077  0.00  0.00           N+0
HETATM   23  C   UNK     0       2.034   5.210  -1.112  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.702   6.095  -1.978  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.936   4.729  -0.246  0.00  0.00           C+0
HETATM   26  N   UNK     0      -0.312   4.934  -0.955  0.00  0.00           N+0
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HETATM   28  O   UNK     0      -2.198   6.240  -0.944  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.084   4.783   0.892  0.00  0.00           C+0
HETATM   30  N   UNK     0      -3.512   5.003   0.954  0.00  0.00           N+0
HETATM   31  C   UNK     0      -4.498   4.143   0.440  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.594   4.053   1.043  0.00  0.00           O+0
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HETATM   34  C   UNK     0      -5.458   3.299  -1.679  0.00  0.00           C+0
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HETATM   53  C   UNK     0      -1.622  -5.990   3.298  0.00  0.00           C+0
HETATM   54  O   UNK     0      -0.979  -6.629   4.375  0.00  0.00           O+0
HETATM   55  C   UNK     0      -1.262  -6.288   2.003  0.00  0.00           C+0
HETATM   56  C   UNK     0      -1.893  -5.661   0.947  0.00  0.00           C+0
HETATM   57  N   UNK     0      -2.494  -1.925   0.631  0.00  0.00           N+0
HETATM   58  C   UNK     0      -1.297  -1.167   0.641  0.00  0.00           C+0
HETATM   59  O   UNK     0      -1.321   0.056   0.929  0.00  0.00           O+0
HETATM   60  C   UNK     0       0.032  -1.755   0.323  0.00  0.00           C+0
HETATM   61  N   UNK     0       0.887  -1.706   1.497  0.00  0.00           N+0
HETATM   62  C   UNK     0       2.169  -1.137   1.577  0.00  0.00           C+0
HETATM   63  O   UNK     0       2.350  -0.289   2.525  0.00  0.00           O+0
HETATM   64  C   UNK     0       4.745  -2.596  -2.018  0.00  0.00           C+0
HETATM   65  C   UNK     0       5.943  -2.987  -2.567  0.00  0.00           C+0
HETATM   66  H   UNK     0       7.724  -3.557  -4.448  0.00  0.00           H+0
HETATM   67  H   UNK     0       9.120  -4.659  -4.160  0.00  0.00           H+0
HETATM   68  H   UNK     0       9.223  -3.008  -3.532  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.062  -4.978  -0.125  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.937  -4.294   0.867  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.797  -3.478   0.571  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.387  -2.411  -0.890  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.164  -1.718   1.411  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.136  -0.254  -1.056  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.995   1.955   1.523  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.117   0.025   2.646  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.676   2.614   3.069  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.937   2.220   3.587  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.255   1.229   4.230  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.312  -0.544   2.378  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.133   0.090   0.665  0.00  0.00           H+0
HETATM   82  H   UNK     0       7.825   1.096   1.991  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.760   2.704   1.042  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.760   5.795   0.036  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.136   5.729   1.558  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.813   3.998   1.556  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.281   5.385   2.151  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.821   4.475  -1.993  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.972   5.331   0.696  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.028   3.646  -0.011  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.272   4.754  -2.006  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.554   5.331   1.721  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.807   3.724   1.046  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.800   5.902   1.438  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.473   3.868  -1.425  0.00  0.00           H+0
HETATM   96  H   UNK     0      -6.282   2.748  -1.150  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.893   3.277  -3.773  0.00  0.00           H+0
HETATM   98  H   UNK     0      -6.046   1.958  -3.226  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.330   1.863  -2.749  0.00  0.00           H+0
HETATM  100  H   UNK     0      -5.327   5.291  -2.608  0.00  0.00           H+0
HETATM  101  H   UNK     0      -6.458   5.171  -1.156  0.00  0.00           H+0
HETATM  102  H   UNK     0      -6.895   4.473  -2.720  0.00  0.00           H+0
HETATM  103  H   UNK     0      -2.651   2.035  -0.436  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.894   0.273  -1.539  0.00  0.00           H+0
HETATM  105  H   UNK     0      -5.449  -1.559   0.844  0.00  0.00           H+0
HETATM  106  H   UNK     0      -6.743  -0.373   0.492  0.00  0.00           H+0
HETATM  107  H   UNK     0      -6.043  -2.733  -1.317  0.00  0.00           H+0
HETATM  108  H   UNK     0      -8.454  -1.966  -2.042  0.00  0.00           H+0
HETATM  109  H   UNK     0      -8.054  -0.428  -1.241  0.00  0.00           H+0
HETATM  110  H   UNK     0      -7.078  -1.014  -2.658  0.00  0.00           H+0
HETATM  111  H   UNK     0      -7.326  -2.880   1.171  0.00  0.00           H+0
HETATM  112  H   UNK     0      -7.662  -3.921  -0.303  0.00  0.00           H+0
HETATM  113  H   UNK     0      -8.698  -2.505   0.048  0.00  0.00           H+0
HETATM  114  H   UNK     0      -3.999  -0.422  -2.630  0.00  0.00           H+0
HETATM  115  H   UNK     0      -1.885  -3.177  -0.853  0.00  0.00           H+0
HETATM  116  H   UNK     0      -4.619  -3.742   0.324  0.00  0.00           H+0
HETATM  117  H   UNK     0      -3.722  -4.735  -0.831  0.00  0.00           H+0
HETATM  118  H   UNK     0      -4.024  -3.719   2.674  0.00  0.00           H+0
HETATM  119  H   UNK     0      -2.914  -4.812   4.498  0.00  0.00           H+0
HETATM  120  H   UNK     0      -1.412  -7.506   4.691  0.00  0.00           H+0
HETATM  121  H   UNK     0      -0.482  -7.016   1.856  0.00  0.00           H+0
HETATM  122  H   UNK     0      -1.613  -5.891  -0.084  0.00  0.00           H+0
HETATM  123  H   UNK     0      -3.164  -1.870   1.460  0.00  0.00           H+0
HETATM  124  H   UNK     0       0.423  -1.128  -0.522  0.00  0.00           H+0
HETATM  125  H   UNK     0      -0.091  -2.826   0.012  0.00  0.00           H+0
HETATM  126  H   UNK     0       0.451  -2.158   2.361  0.00  0.00           H+0
HETATM  127  H   UNK     0       4.084  -1.923  -2.544  0.00  0.00           H+0
HETATM  128  H   UNK     0       6.183  -2.581  -3.550  0.00  0.00           H+0
CONECT    1    2   66   67   68                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   65                                                  
CONECT    4    3    5   69                                                  
CONECT    5    4    6   70                                                  
CONECT    6    5    7   64                                                  
CONECT    7    6    8   71   72                                             
CONECT    8    7    9   62   73                                             
CONECT    9    8   10   74                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   16   75                                             
CONECT   13   12   14   15   76                                             
CONECT   14   13   77   78   79                                             
CONECT   15   13   80   81   82                                             
CONECT   16   12   17   83                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   22   84                                             
CONECT   20   19   21   85   86                                             
CONECT   21   20   87                                                       
CONECT   22   19   23   88                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   89   90                                             
CONECT   26   25   27   91                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   92   93                                             
CONECT   30   29   31   94                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   37   95                                             
CONECT   34   33   35   36   96                                             
CONECT   35   34   97   98   99                                             
CONECT   36   34  100  101  102                                             
CONECT   37   33   38  103                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   45  104                                             
CONECT   41   40   42  105  106                                             
CONECT   42   41   43   44  107                                             
CONECT   43   42  108  109  110                                             
CONECT   44   42  111  112  113                                             
CONECT   45   40   46  114                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   57  115                                             
CONECT   49   48   50  116  117                                             
CONECT   50   49   51   56                                                  
CONECT   51   50   52  118                                                  
CONECT   52   51   53  119                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53  120                                                       
CONECT   55   53   56  121                                                  
CONECT   56   55   50  122                                                  
CONECT   57   48   58  123                                                  
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61  124  125                                             
CONECT   61   60   62  126                                                  
CONECT   62   61   63    8                                                  
CONECT   63   62                                                            
CONECT   64    6   65  127                                                  
CONECT   65   64    3  128                                                  
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    1                                                            
CONECT   69    4                                                            
CONECT   70    5                                                            
CONECT   71    7                                                            
CONECT   72    7                                                            
CONECT   73    8                                                            
CONECT   74    9                                                            
CONECT   75   12                                                            
CONECT   76   13                                                            
CONECT   77   14                                                            
CONECT   78   14                                                            
CONECT   79   14                                                            
CONECT   80   15                                                            
CONECT   81   15                                                            
CONECT   82   15                                                            
CONECT   83   16                                                            
CONECT   84   19                                                            
CONECT   85   20                                                            
CONECT   86   20                                                            
CONECT   87   21                                                            
CONECT   88   22                                                            
CONECT   89   25                                                            
CONECT   90   25                                                            
CONECT   91   26                                                            
CONECT   92   29                                                            
CONECT   93   29                                                            
CONECT   94   30                                                            
CONECT   95   33                                                            
CONECT   96   34                                                            
CONECT   97   35                                                            
CONECT   98   35                                                            
CONECT   99   35                                                            
CONECT  100   36                                                            
CONECT  101   36                                                            
CONECT  102   36                                                            
CONECT  103   37                                                            
CONECT  104   40                                                            
CONECT  105   41                                                            
CONECT  106   41                                                            
CONECT  107   42                                                            
CONECT  108   43                                                            
CONECT  109   43                                                            
CONECT  110   43                                                            
CONECT  111   44                                                            
CONECT  112   44                                                            
CONECT  113   44                                                            
CONECT  114   45                                                            
CONECT  115   48                                                            
CONECT  116   49                                                            
CONECT  117   49                                                            
CONECT  118   51                                                            
CONECT  119   52                                                            
CONECT  120   54                                                            
CONECT  121   55                                                            
CONECT  122   56                                                            
CONECT  123   57                                                            
CONECT  124   60                                                            
CONECT  125   60                                                            
CONECT  126   61                                                            
CONECT  127   64                                                            
CONECT  128   65                                                            
MASTER        0    0    0    0    0    0    0    0  128    0  260    0
END
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3D PDB for NP0014192 (Arbumelin)

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SMILES for NP0014192 (Arbumelin)
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H]
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INCHI for NP0014192 (Arbumelin)
InChI=1S/C44H63N9O12/c1-23(2)16-30-41(61)52-37(24(3)4)43(63)47-19-34(56)45-20-35(57)49-33(22-54)42(62)53-38(25(5)6)44(64)51-31(17-27-10-14-29(65-7)15-11-27)39(59)46-21-36(58)48-32(40(60)50-30)18-26-8-12-28(55)13-9-26/h8-15,23-25,30-33,37-38,54-55H,16-22H2,1-7H3,(H,45,56)(H,46,59)(H,47,63)(H,48,58)(H,49,57)(H,50,60)(H,51,64)(H,52,61)(H,53,62)/t30-,31+,32-,33-,37-,38+/m0/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC44H63N9O12
Average Mass910.0390 Da
Monoisotopic Mass909.45962 Da
IUPAC Name(3S,6S,9S,15R,18R,21S)-21-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-15-[(4-methoxyphenyl)methyl]-6-(2-methylpropyl)-3,18-bis(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonaazacycloheptacosane-2,5,8,11,14,17,20,23,26-nonone
Traditional Name(3S,6S,9S,15R,18R,21S)-21-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-3,18-diisopropyl-15-[(4-methoxyphenyl)methyl]-6-(2-methylpropyl)-1,4,7,10,13,16,19,22,25-nonaazacycloheptacosane-2,5,8,11,14,17,20,23,26-nonone
CAS Registry NumberNot Available
SMILES
COC1=CC=C(C[C@H]2NC(=O)[C@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3=CC=C(O)C=C3)NC(=O)CNC2=O)C(C)C)C(C)C)C=C1
InChI Identifier
InChI=1S/C44H63N9O12/c1-23(2)16-30-41(61)52-37(24(3)4)43(63)47-19-34(56)45-20-35(57)49-33(22-54)42(62)53-38(25(5)6)44(64)51-31(17-27-10-14-29(65-7)15-11-27)39(59)46-21-36(58)48-32(40(60)50-30)18-26-8-12-28(55)13-9-26/h8-15,23-25,30-33,37-38,54-55H,16-22H2,1-7H3,(H,45,56)(H,46,59)(H,47,63)(H,48,58)(H,49,57)(H,50,60)(H,51,64)(H,52,61)(H,53,62)/t30-,31+,32-,33-,37-,38+/m0/s1
InChI KeyNEYOGVGZRXFARK-PUSNUYKRSA-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
Calcarisporium arbusculaNPAtlas
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
logP0.76ALOGPS
logP-1.7ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)9.5ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area311.59 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity233.09 m³·mol⁻¹ChemAxon
Polarizability95.01 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA020152  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78438683  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound122378264  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Mao XM, Xu W, Li D, Yin WB, Chooi YH, Li YQ, Tang Y, Hu Y: Epigenetic genome mining of an endophytic fungus leads to the pleiotropic biosynthesis of natural products. Angew Chem Int Ed Engl. 2015 Jun 22;54(26):7592-6. doi: 10.1002/anie.201502452. Epub 2015 May 27. [PubMed:26013262  ]