NP-MRD: Showing NP-Card for Cotteslosin A (NP0008319)

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Record Information

Version

2.0

Created at

2020-12-09 05:56:21 UTC

Updated at

2021-07-15 17:00:05 UTC

NP-MRD ID

NP0008319

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cotteslosin A

Provided By

NPAtlas

Description

Cotteslosin A belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. Cotteslosin A is found in Aspergillus. Based on a literature review very few articles have been published on cotteslosin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119553D          

 91 94  0  0  0  0            999 V2000
   -3.4019   -4.4722   -1.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7793   -3.2562   -0.2320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6829   -3.7902    0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5334   -2.5952    0.3430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8413   -3.5374    1.1854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4873   -3.5068    1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2132   -3.7196    2.7850 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6843   -3.2450    0.6884 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1519   -4.5426    0.0122 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9363   -5.1560    1.1386 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5232   -4.0165    1.9098 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8382   -2.8471    1.4278 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1388   -1.4820    1.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6830   -1.0885    2.6838 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8216   -0.4775    0.5682 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9424    0.4422    0.2772 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1303   -0.2951   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1065   -0.6461    0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2399   -1.3607    0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3773   -1.7162   -1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3143   -0.6741   -1.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716    0.0925    0.9433 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1039    1.3579    1.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4712    1.4959    2.3635 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322    2.6020    0.4005 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2882    3.7264    1.3961 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3530    5.0771    0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5474    5.6671    0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6193    6.9772    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4756    7.7362    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5284    9.0809   -0.3462 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7738    5.8641    0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0232    2.7319   -0.4652 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3254    2.5866   -0.2958 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4867    0.7107   -3.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1153   -0.1058    0.4977 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9514   -1.3734    1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1749   -1.5312    2.3118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5036   -4.2487   -1.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2630   -5.3715   -0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3911   -4.7914    1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7004   -3.9445    0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4080   -2.5842   -0.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3355   -5.8566    1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404   -3.9819    1.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245   -4.1434    3.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6104   -1.0155   -0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6613    1.1056   -0.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2268    1.0039    1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0877   -0.4006    1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9925   -1.6216    1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5321   -3.4478   -1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5655   -1.6748   -2.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5508   -0.3998   -2.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1880   -0.6841    1.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0057    2.6936   -0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222    3.4394    1.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5212    3.5357    2.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4690    5.0972    0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5521    7.4502   -0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6622    9.8080    0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6364    7.7831    0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7108    5.4179    1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0329    4.3444   -1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365    3.4088   -2.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8269    4.4679   -1.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4576   -0.0451   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3598   -0.8223   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9800    0.9031   -0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5863    1.9649   -2.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2848    0.3555   -2.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4246    0.4155   -2.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9650    0.2056   -3.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5215    1.7841   -3.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8771    0.4989    0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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M  END

     RDKit          3D

 91 94  0  0  0  0  0  0  0  0999 V2000
   -3.4019   -4.4722   -1.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7793   -3.2562   -0.2320 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012119553D          

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M  END
> <DATABASE_ID>
NP0008319

> <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])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C1=O)C([H])([H])C([H])([H])C2([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])[H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H45N5O7/c1-19(2)28-32(44)37-29(20(3)4)34(46)38(5)27(18-22-10-14-24(41)15-11-22)31(43)35-25(17-21-8-12-23(40)13-9-21)33(45)39-16-6-7-26(39)30(42)36-28/h8-15,19-20,25-29,40-41H,6-7,16-18H2,1-5H3,(H,35,43)(H,36,42)(H,37,44)/t25-,26-,27-,28-,29-/m0/s1

> <INCHI_KEY>
VADXJHCQZHEEOX-ZIUUJSQJSA-N

> <FORMULA>
C34H45N5O7

> <MOLECULAR_WEIGHT>
635.762

> <EXACT_MASS>
635.331898809

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
68.0481218795897

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,12S,17aS)-9,12-bis[(4-hydroxyphenyl)methyl]-8-methyl-3,6-bis(propan-2-yl)-hexadecahydro-1H-pyrrolo[1,2-a]1,4,7,10,13-pentaazacyclopentadecane-1,4,7,10,13-pentone

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.2942591913333326

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.774901908634266

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.18805865923949

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0078855568106646

> <JCHEM_POLAR_SURFACE_AREA>
168.38

> <JCHEM_REFRACTIVITY>
170.2638000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,12S,17aS)-9,12-bis[(4-hydroxyphenyl)methyl]-3,6-diisopropyl-8-methyl-decahydro-2H-pyrrolo[1,2-a]1,4,7,10,13-pentaazacyclopentadecane-1,4,7,10,13-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 91 94  0  0  0  0  0  0  0  0999 V2000
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 44 91  1  0
M  END

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      -3.402  -4.472  -1.061  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.779  -3.256  -0.232  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.683  -3.790   0.879  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.533  -2.595   0.343  0.00  0.00           C+0
HETATM    5  N   UNK     0      -1.841  -3.537   1.185  0.00  0.00           N+0
HETATM    6  C   UNK     0      -0.487  -3.507   1.573  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.213  -3.720   2.785  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.684  -3.245   0.688  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.152  -4.543   0.012  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.936  -5.156   1.139  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.523  -4.016   1.910  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.838  -2.847   1.428  0.00  0.00           N+0
HETATM   13  C   UNK     0       2.139  -1.482   1.616  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.683  -1.089   2.684  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.822  -0.478   0.568  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.942   0.442   0.277  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.130  -0.295  -0.192  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.106  -0.646   0.701  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.240  -1.361   0.286  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.377  -1.716  -1.039  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.500  -2.422  -1.441  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.397  -1.367  -1.954  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.314  -0.674  -1.508  0.00  0.00           C+0
HETATM   24  N   UNK     0       0.572   0.093   0.943  0.00  0.00           N+0
HETATM   25  C   UNK     0       0.104   1.358   1.203  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.471   1.496   2.364  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.132   2.602   0.401  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.288   3.726   1.396  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.353   5.077   0.935  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.547   5.667   0.588  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.619   6.977   0.166  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.476   7.736   0.083  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.528   9.081  -0.346  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.725   7.179   0.421  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.774   5.864   0.841  0.00  0.00           C+0
HETATM   36  N   UNK     0      -1.023   2.732  -0.465  0.00  0.00           N+0
HETATM   37  C   UNK     0      -0.935   3.811  -1.468  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.201   1.970  -0.448  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.325   2.587  -0.296  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.377   0.489  -0.587  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.251   0.272  -1.851  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.584   0.924  -1.740  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.487   0.711  -3.087  0.00  0.00           C+0
HETATM   44  N   UNK     0      -3.115  -0.106   0.498  0.00  0.00           N+0
HETATM   45  C   UNK     0      -2.951  -1.373   1.059  0.00  0.00           C+0
HETATM   46  O   UNK     0      -3.175  -1.531   2.312  0.00  0.00           O+0
HETATM   47  H   UNK     0      -2.504  -4.249  -1.688  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.246  -4.661  -1.748  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.263  -5.372  -0.450  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.399  -2.606  -0.840  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.391  -4.791   1.227  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.779  -3.093   1.724  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.700  -3.945   0.406  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.898  -2.305  -0.536  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.444  -4.346   1.550  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.408  -2.584  -0.161  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.788  -4.265  -0.829  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.289  -5.156  -0.297  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.772  -5.786   0.725  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.335  -5.857   1.762  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.640  -3.982   1.750  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.425  -4.143   3.010  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.610  -1.016  -0.417  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.661   1.106  -0.572  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.227   1.004   1.179  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.088  -0.401   1.753  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.992  -1.622   1.025  0.00  0.00           H+0
HETATM   68  H   UNK     0       7.532  -3.448  -1.444  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.566  -1.675  -2.975  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.551  -0.400  -2.213  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.188  -0.684   1.057  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.006   2.694  -0.273  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.222   3.439   1.974  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.521   3.536   2.168  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.469   5.097   0.641  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.552   7.450  -0.109  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.662   9.808   0.354  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.636   7.783   0.356  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.711   5.418   1.109  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.033   4.344  -1.429  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.937   3.409  -2.524  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.827   4.468  -1.445  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.458  -0.045  -0.862  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.360  -0.822  -1.945  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.980   0.903  -0.723  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.586   1.965  -2.176  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.285   0.356  -2.420  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.425   0.416  -2.959  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.965   0.206  -3.955  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.522   1.784  -3.270  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.877   0.499   0.923  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    1    3    4   50                                             
CONECT    3    2   51   52   53                                             
CONECT    4    2    5   45   54                                             
CONECT    5    4    6   55                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12   56                                             
CONECT    9    8   10   57   58                                             
CONECT   10    9   11   59   60                                             
CONECT   11   10   12   61   62                                             
CONECT   12   11   13    8                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   24   63                                             
CONECT   16   15   17   64   65                                             
CONECT   17   16   18   23                                                  
CONECT   18   17   19   66                                                  
CONECT   19   18   20   67                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   68                                                       
CONECT   22   20   23   69                                                  
CONECT   23   22   17   70                                                  
CONECT   24   15   25   71                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   36   72                                             
CONECT   28   27   29   73   74                                             
CONECT   29   28   30   35                                                  
CONECT   30   29   31   75                                                  
CONECT   31   30   32   76                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   77                                                       
CONECT   34   32   35   78                                                  
CONECT   35   34   29   79                                                  
CONECT   36   27   37   38                                                  
CONECT   37   36   80   81   82                                             
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   44   83                                             
CONECT   41   40   42   43   84                                             
CONECT   42   41   85   86   87                                             
CONECT   43   41   88   89   90                                             
CONECT   44   40   45   91                                                  
CONECT   45   44   46    4                                                  
CONECT   46   45                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    2                                                            
CONECT   51    3                                                            
CONECT   52    3                                                            
CONECT   53    3                                                            
CONECT   54    4                                                            
CONECT   55    5                                                            
CONECT   56    8                                                            
CONECT   57    9                                                            
CONECT   58    9                                                            
CONECT   59   10                                                            
CONECT   60   10                                                            
CONECT   61   11                                                            
CONECT   62   11                                                            
CONECT   63   15                                                            
CONECT   64   16                                                            
CONECT   65   16                                                            
CONECT   66   18                                                            
CONECT   67   19                                                            
CONECT   68   21                                                            
CONECT   69   22                                                            
CONECT   70   23                                                            
CONECT   71   24                                                            
CONECT   72   27                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   30                                                            
CONECT   76   31                                                            
CONECT   77   33                                                            
CONECT   78   34                                                            
CONECT   79   35                                                            
CONECT   80   37                                                            
CONECT   81   37                                                            
CONECT   82   37                                                            
CONECT   83   40                                                            
CONECT   84   41                                                            
CONECT   85   42                                                            
CONECT   86   42                                                            
CONECT   87   42                                                            
CONECT   88   43                                                            
CONECT   89   43                                                            
CONECT   90   43                                                            
CONECT   91   44                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  188    0
END

RDKit          3D

91 94  0  0  0  0  0  0  0  0999 V2000
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 44 91  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₄H₄₅N₅O₇

Average Mass

635.7620 Da

Monoisotopic Mass

635.33190 Da

IUPAC Name

(3S,6S,9S,12S,17aS)-9,12-bis[(4-hydroxyphenyl)methyl]-8-methyl-3,6-bis(propan-2-yl)-hexadecahydro-1H-pyrrolo[1,2-a]1,4,7,10,13-pentaazacyclopentadecane-1,4,7,10,13-pentone

Traditional Name

(3S,6S,9S,12S,17aS)-9,12-bis[(4-hydroxyphenyl)methyl]-3,6-diisopropyl-8-methyl-decahydro-2H-pyrrolo[1,2-a]1,4,7,10,13-pentaazacyclopentadecane-1,4,7,10,13-pentone

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](CC2=CC=C(O)C=C2)N(C)C(=O)[C@@H](NC1=O)C(C)C

InChI Identifier

InChI=1S/C34H45N5O7/c1-19(2)28-32(44)37-29(20(3)4)34(46)38(5)27(18-22-10-14-24(41)15-11-22)31(43)35-25(17-21-8-12-23(40)13-9-21)33(45)39-16-6-7-26(39)30(42)36-28/h8-15,19-20,25-29,40-41H,6-7,16-18H2,1-5H3,(H,35,43)(H,36,42)(H,37,44)/t25-,26-,27-,28-,29-/m0/s1

InChI Key

VADXJHCQZHEEOX-ZIUUJSQJSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus	NPAtlas	19245260

Species Where Detected

Species Name	Source	Reference
Aspergillus versicolor	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolactams

Sub Class

Not Available

Direct Parent

Macrolactams

Alternative Parents

Substituents

Macrolactam
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Lactam
Secondary carboxylic acid amide
Tertiary amine
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Amine
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.23	ALOGPS
logP	2.29	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	9.19	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	168.38 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	170.26 m³·mol⁻¹	ChemAxon
Polarizability	68.05 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA015439

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00047428

Chemspider ID

27024094

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42638629

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Cotteslosin A (NP0008319)

MOL for NP0008319 (Cotteslosin A)

3D MOL for NP0008319 (Cotteslosin A)

3D SDF for NP0008319 (Cotteslosin A)

3D-SDF for NP0008319 (Cotteslosin A)

PDB for NP0008319 (Cotteslosin A)

3D PDB for NP0008319 (Cotteslosin A)

SMILES for NP0008319 (Cotteslosin A)

INCHI for NP0008319 (Cotteslosin A)

Structure for NP0008319 (Cotteslosin A)

3D Structure for NP0008319 (Cotteslosin A)