NP-MRD: Showing NP-Card for Microsclerodermin L (NP0012169)

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Record Information

Version

2.0

Created at

2021-01-05 21:38:02 UTC

Updated at

2021-07-15 17:11:02 UTC

NP-MRD ID

NP0012169

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Microsclerodermin L

Provided By

NPAtlas

Description

Microsclerodermin L is found in Sorangium. Based on a literature review very few articles have been published on (3aR,6S,7R,11R,18R,24aR)-18-[(6-chloro-1H-indol-3-yl)methyl]-7-[(1S,2S)-1,2-dihydroxy-5-phenylpent-4-en-1-yl]-2,5,6,9,11,14,17,20,24a-nonahydroxy-3-methoxy-22-methyl-3H,3aH,6H,7H,10H,11H,12H,15H,18H,21H,22H,23H,24H,24aH-pyrrolo[2,3-m]1,4,7,10,15,19-hexaazacyclotricosan-23-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121583D          

114118  0  0  0  0            999 V2000
   -0.1440   -6.6601   -0.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5763   -5.4625   -0.6599 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1902   -4.5823    0.3199 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2932   -4.1882    1.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9674   -4.9730    1.9327 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4488   -2.7762    1.1766 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9066   -2.3609   -0.0906 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4097   -1.0574   -0.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8904   -2.5863   -1.1956 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2154   -3.0438   -0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6841   -4.0951   -1.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9727   -2.3946    0.2798 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7344   -3.1509    1.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0433   -0.9302    0.3859 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.9646   -1.0935   -1.8304 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8605    0.4102   -1.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1190   -0.1226   -1.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9723    2.0885    1.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    1.6867    2.5084 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7766    2.8328    1.3787 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7145    2.6336    0.4161 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4480    2.5992    1.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3962    3.5253    1.0823 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1260    3.8903   -0.2012 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.2702   -2.7581    0.7678 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8186    1.7488   -0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
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M  END

     RDKit          3D

114118  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012121583D          

114118  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0012169

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C([H])([H])C(\[H])=C(/[H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(O[H])[C@@]1([H])N([H])C(=O)C([H])([H])[C@@]([H])(O[H])C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N(C(=O)C([H])([H])[C@]2(O[H])N([H])C(=O)[C@]([H])(OC([H])([H])[H])[C@@]2([H])N([H])C(=O)[C@@]1([H])O[H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C(Cl)=C([H])C([H])=C12

> <INCHI_IDENTIFIER>
InChI=1S/C41H51ClN8O13/c1-50-20-31(55)46-27(13-22-17-43-26-14-23(42)11-12-25(22)26)38(59)45-19-30(54)44-18-24(51)15-29(53)47-33(34(57)28(52)10-6-9-21-7-4-3-5-8-21)35(58)39(60)48-37-36(63-2)40(61)49-41(37,62)16-32(50)56/h3-9,11-12,14,17,24,27-28,33-37,43,51-52,57-58,62H,10,13,15-16,18-20H2,1-2H3,(H,44,54)(H,45,59)(H,46,55)(H,47,53)(H,48,60)(H,49,61)/b9-6+/t24-,27-,28+,33-,34-,35+,36-,37-,41-/m1/s1

> <INCHI_KEY>
RUYOLBUZCDHXSS-ATUFKVTMSA-N

> <FORMULA>
C41H51ClN8O13

> <MOLECULAR_WEIGHT>
899.35

> <EXACT_MASS>
898.3264114

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
91.37735053219049

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,3aR,6S,7R,11R,18R,24aR)-18-[(6-chloro-1H-indol-3-yl)methyl]-7-[(1S,2S,4E)-1,2-dihydroxy-5-phenylpent-4-en-1-yl]-6,11,24a-trihydroxy-3-methoxy-22-methyl-hexacosahydropyrrolo[2,3-m]1,4,7,10,15,19-hexaazacyclotricosane-2,5,9,14,17,20,23-heptone

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
-3.8744114103333347

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.380560797737571

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.01882297120027

> <JCHEM_PKA_STRONGEST_BASIC>
-3.457927504895551

> <JCHEM_POLAR_SURFACE_AREA>
321.0799999999999

> <JCHEM_REFRACTIVITY>
221.83320000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,3aR,6S,7R,11R,18R,24aR)-18-[(6-chloro-1H-indol-3-yl)methyl]-7-[(1S,2S,4E)-1,2-dihydroxy-5-phenylpent-4-en-1-yl]-6,11,24a-trihydroxy-3-methoxy-22-methyl-hexadecahydro-1H-pyrrolo[2,3-m]1,4,7,10,15,19-hexaazacyclotricosane-2,5,9,14,17,20,23-heptone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

114118  0  0  0  0  0  0  0  0999 V2000
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    4.2667   -3.0937    2.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159   -2.6167    1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0246   -0.5099    0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6452   -0.6187    1.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7243    1.5485   -1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0761    2.7355   -0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6019    1.6960    1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8932    0.0468    0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0211    1.8934   -2.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2224    1.2158   -3.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6161   -0.0829   -2.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6329   -1.2309    1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4046   -0.2812    1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5982    3.5845    2.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6941    3.5138   -0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8186    1.7488   -0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227    3.9673    1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5778    3.5802   -1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    4.9919   -0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8147    3.7770   -1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9416    4.0969    1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405    1.5503   -1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5281    1.4891   -0.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8607    0.3417    1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8314    0.4323   -1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3797   -1.3791    0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7853   -0.8346   -1.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9955    1.0078    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0208    1.0086   -1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6275   -0.7539    1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8985   -0.7561   -0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3704    1.6390    1.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6505    0.5249   -1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6696    3.1664    1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2983    4.9446    1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1246    5.1358    0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2440    3.5045   -1.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5693    1.7142   -1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0915   -1.0864   -1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9864   -3.0713   -1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9217   -2.7633    1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7189   -3.3101   -1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
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 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 18 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 44 58  1  0
 58 59  1  0
 58 60  1  0
 60 61  2  0
 60 62  1  0
 62 63  1  0
 63  3  1  0
 63  7  1  0
 29 20  1  0
 57 52  1  0
 29 23  1  0
  1 64  1  0
  1 65  1  0
  1 66  1  0
  3 67  1  1
  6 68  1  0
  8 69  1  0
  9 70  1  0
  9 71  1  0
 13 72  1  0
 13 73  1  0
 13 74  1  0
 14 75  1  0
 14 76  1  0
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 19 80  1  0
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 24 83  1  0
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 28 85  1  0
 32 86  1  0
 33 87  1  0
 33 88  1  0
 36 89  1  0
 37 90  1  0
 37 91  1  0
 38 92  1  6
 39 93  1  0
 40 94  1  0
 40 95  1  0
 43 96  1  0
 44 97  1  6
 45 98  1  1
 46 99  1  0
 47100  1  1
 48101  1  0
 49102  1  0
 49103  1  0
 50104  1  0
 51105  1  0
 53106  1  0
 54107  1  0
 55108  1  0
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 57110  1  0
 58111  1  6
 59112  1  0
 62113  1  0
 63114  1  6
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      -0.144  -6.660  -0.608  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.576  -5.463  -0.660  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.190  -4.582   0.320  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.293  -4.188   1.234  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.967  -4.973   1.933  0.00  0.00           O+0
HETATM    6  N   UNK     0       1.449  -2.776   1.177  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.907  -2.361  -0.091  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.410  -1.057  -0.066  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.890  -2.586  -1.196  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.215  -3.044  -0.704  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.684  -4.095  -1.215  0.00  0.00           O+0
HETATM   12  N   UNK     0       3.973  -2.395   0.280  0.00  0.00           N+0
HETATM   13  C   UNK     0       4.734  -3.151   1.254  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.043  -0.930   0.386  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.703  -0.354  -0.816  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.965  -1.093  -1.830  0.00  0.00           O+0
HETATM   17  N   UNK     0       5.045   1.021  -0.839  0.00  0.00           N+0
HETATM   18  C   UNK     0       5.764   1.736   0.176  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.074   1.082   0.555  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.003   0.970  -0.599  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.879   1.385  -1.897  0.00  0.00           C+0
HETATM   22  N   UNK     0       9.016   1.032  -2.518  0.00  0.00           N+0
HETATM   23  C   UNK     0       9.861   0.410  -1.676  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.119  -0.123  -1.849  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.762  -0.714  -0.783  0.00  0.00           C+0
HETATM   26 Cl   UNK     0      13.360  -1.416  -0.910  0.00  0.00          Cl+0
HETATM   27  C   UNK     0      11.140  -0.765   0.445  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.897  -0.242   0.626  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.247   0.352  -0.439  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.972   2.088   1.372  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.404   1.687   2.508  0.00  0.00           O+0
HETATM   32  N   UNK     0       3.777   2.833   1.379  0.00  0.00           N+0
HETATM   33  C   UNK     0       2.715   2.634   0.416  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.448   2.599   1.229  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.345   1.666   2.097  0.00  0.00           O+0
HETATM   36  N   UNK     0       0.396   3.525   1.082  0.00  0.00           N+0
HETATM   37  C   UNK     0      -0.126   3.890  -0.201  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.512   3.365  -0.462  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.400   3.934   0.447  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.577   1.851  -0.456  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.228   1.388   0.795  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.744   1.837   1.867  0.00  0.00           O+0
HETATM   43  N   UNK     0      -3.331   0.496   0.863  0.00  0.00           N+0
HETATM   44  C   UNK     0      -3.833  -0.267  -0.255  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.256  -0.699  -0.073  0.00  0.00           C+0
HETATM   46  O   UNK     0      -5.704  -1.431  -1.170  0.00  0.00           O+0
HETATM   47  C   UNK     0      -6.210   0.436   0.151  0.00  0.00           C+0
HETATM   48  O   UNK     0      -6.249   1.240  -0.977  0.00  0.00           O+0
HETATM   49  C   UNK     0      -7.605  -0.143   0.332  0.00  0.00           C+0
HETATM   50  C   UNK     0      -8.525   0.990   0.551  0.00  0.00           C+0
HETATM   51  C   UNK     0      -9.518   1.198  -0.268  0.00  0.00           C+0
HETATM   52  C   UNK     0     -10.479   2.284  -0.139  0.00  0.00           C+0
HETATM   53  C   UNK     0     -10.443   3.223   0.878  0.00  0.00           C+0
HETATM   54  C   UNK     0     -11.378   4.245   0.969  0.00  0.00           C+0
HETATM   55  C   UNK     0     -12.373   4.340   0.030  0.00  0.00           C+0
HETATM   56  C   UNK     0     -12.450   3.433  -0.996  0.00  0.00           C+0
HETATM   57  C   UNK     0     -11.508   2.439  -1.051  0.00  0.00           C+0
HETATM   58  C   UNK     0      -2.960  -1.422  -0.629  0.00  0.00           C+0
HETATM   59  O   UNK     0      -3.717  -2.230  -1.510  0.00  0.00           O+0
HETATM   60  C   UNK     0      -2.558  -2.281   0.498  0.00  0.00           C+0
HETATM   61  O   UNK     0      -3.480  -2.625   1.313  0.00  0.00           O+0
HETATM   62  N   UNK     0      -1.270  -2.758   0.768  0.00  0.00           N+0
HETATM   63  C   UNK     0      -0.322  -3.265  -0.207  0.00  0.00           C+0
HETATM   64  H   UNK     0      -0.003  -7.180   0.375  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.209  -6.394  -0.663  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.119  -7.301  -1.451  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.618  -5.076   0.910  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.869  -2.139   1.896  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.288  -0.792  -1.028  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.968  -1.622  -1.763  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.441  -3.311  -1.903  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.959  -4.172   0.935  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.267  -3.094   2.269  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.716  -2.617   1.354  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.025  -0.510   0.568  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.645  -0.619   1.255  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.724   1.549  -1.718  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.076   2.736  -0.264  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.602   1.696   1.314  0.00  0.00           H+0
HETATM   80  H   UNK     0       6.893   0.047   0.902  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.021   1.893  -2.307  0.00  0.00           H+0
HETATM   82  H   UNK     0       9.222   1.216  -3.530  0.00  0.00           H+0
HETATM   83  H   UNK     0      11.616  -0.083  -2.824  0.00  0.00           H+0
HETATM   84  H   UNK     0      11.633  -1.231   1.308  0.00  0.00           H+0
HETATM   85  H   UNK     0       9.405  -0.281   1.592  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.598   3.584   2.103  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.694   3.514  -0.279  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.819   1.749  -0.209  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.023   3.967   1.948  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.578   3.580  -1.000  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.178   4.992  -0.245  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.815   3.777  -1.463  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.942   4.097   1.302  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.140   1.550  -1.360  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.528   1.489  -0.470  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.861   0.342   1.776  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.831   0.432  -1.141  0.00  0.00           H+0
HETATM   98  H   UNK     0      -5.380  -1.379   0.812  0.00  0.00           H+0
HETATM   99  H   UNK     0      -5.785  -0.835  -1.954  0.00  0.00           H+0
HETATM  100  H   UNK     0      -5.995   1.008   1.076  0.00  0.00           H+0
HETATM  101  H   UNK     0      -7.021   1.009  -1.552  0.00  0.00           H+0
HETATM  102  H   UNK     0      -7.628  -0.754   1.273  0.00  0.00           H+0
HETATM  103  H   UNK     0      -7.899  -0.756  -0.544  0.00  0.00           H+0
HETATM  104  H   UNK     0      -8.370   1.639   1.389  0.00  0.00           H+0
HETATM  105  H   UNK     0      -9.650   0.525  -1.107  0.00  0.00           H+0
HETATM  106  H   UNK     0      -9.670   3.166   1.627  0.00  0.00           H+0
HETATM  107  H   UNK     0     -11.298   4.945   1.782  0.00  0.00           H+0
HETATM  108  H   UNK     0     -13.125   5.136   0.076  0.00  0.00           H+0
HETATM  109  H   UNK     0     -13.244   3.505  -1.751  0.00  0.00           H+0
HETATM  110  H   UNK     0     -11.569   1.714  -1.871  0.00  0.00           H+0
HETATM  111  H   UNK     0      -2.091  -1.086  -1.237  0.00  0.00           H+0
HETATM  112  H   UNK     0      -3.986  -3.071  -1.110  0.00  0.00           H+0
HETATM  113  H   UNK     0      -0.922  -2.763   1.773  0.00  0.00           H+0
HETATM  114  H   UNK     0      -0.719  -3.310  -1.219  0.00  0.00           H+0
CONECT    1    2   64   65   66                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   63   67                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   68                                                  
CONECT    7    6    8    9   63                                             
CONECT    8    7   69                                                       
CONECT    9    7   10   70   71                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12   72   73   74                                             
CONECT   14   12   15   75   76                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   77                                                  
CONECT   18   17   19   30   78                                             
CONECT   19   18   20   79   80                                             
CONECT   20   19   21   29                                                  
CONECT   21   20   22   81                                                  
CONECT   22   21   23   82                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25   83                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   84                                                  
CONECT   28   27   29   85                                                  
CONECT   29   28   20   23                                                  
CONECT   30   18   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   86                                                  
CONECT   33   32   34   87   88                                             
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   89                                                  
CONECT   37   36   38   90   91                                             
CONECT   38   37   39   40   92                                             
CONECT   39   38   93                                                       
CONECT   40   38   41   94   95                                             
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   96                                                  
CONECT   44   43   45   58   97                                             
CONECT   45   44   46   47   98                                             
CONECT   46   45   99                                                       
CONECT   47   45   48   49  100                                             
CONECT   48   47  101                                                       
CONECT   49   47   50  102  103                                             
CONECT   50   49   51  104                                                  
CONECT   51   50   52  105                                                  
CONECT   52   51   53   57                                                  
CONECT   53   52   54  106                                                  
CONECT   54   53   55  107                                                  
CONECT   55   54   56  108                                                  
CONECT   56   55   57  109                                                  
CONECT   57   56   52  110                                                  
CONECT   58   44   59   60  111                                             
CONECT   59   58  112                                                       
CONECT   60   58   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63  113                                                  
CONECT   63   62    3    7  114                                             
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    3                                                            
CONECT   68    6                                                            
CONECT   69    8                                                            
CONECT   70    9                                                            
CONECT   71    9                                                            
CONECT   72   13                                                            
CONECT   73   13                                                            
CONECT   74   13                                                            
CONECT   75   14                                                            
CONECT   76   14                                                            
CONECT   77   17                                                            
CONECT   78   18                                                            
CONECT   79   19                                                            
CONECT   80   19                                                            
CONECT   81   21                                                            
CONECT   82   22                                                            
CONECT   83   24                                                            
CONECT   84   27                                                            
CONECT   85   28                                                            
CONECT   86   32                                                            
CONECT   87   33                                                            
CONECT   88   33                                                            
CONECT   89   36                                                            
CONECT   90   37                                                            
CONECT   91   37                                                            
CONECT   92   38                                                            
CONECT   93   39                                                            
CONECT   94   40                                                            
CONECT   95   40                                                            
CONECT   96   43                                                            
CONECT   97   44                                                            
CONECT   98   45                                                            
CONECT   99   46                                                            
CONECT  100   47                                                            
CONECT  101   48                                                            
CONECT  102   49                                                            
CONECT  103   49                                                            
CONECT  104   50                                                            
CONECT  105   51                                                            
CONECT  106   53                                                            
CONECT  107   54                                                            
CONECT  108   55                                                            
CONECT  109   56                                                            
CONECT  110   57                                                            
CONECT  111   58                                                            
CONECT  112   59                                                            
CONECT  113   62                                                            
CONECT  114   63                                                            
MASTER        0    0    0    0    0    0    0    0  114    0  236    0
END

RDKit          3D

114118  0  0  0  0  0  0  0  0999 V2000
   -0.1440   -6.6601   -0.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5763   -5.4625   -0.6599 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1902   -4.5823    0.3199 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2932   -4.1882    1.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4097   -1.0574   -0.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8904   -2.5863   -1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2154   -3.0438   -0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6841   -4.0951   -1.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
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 63114  1  6
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₁H₅₁ClN₈O₁₃

Average Mass

899.3500 Da

Monoisotopic Mass

898.32641 Da

IUPAC Name

(3R,3aR,6S,7R,11R,18R,24aR)-18-[(6-chloro-1H-indol-3-yl)methyl]-7-[(1S,2S,4E)-1,2-dihydroxy-5-phenylpent-4-en-1-yl]-6,11,24a-trihydroxy-3-methoxy-22-methyl-hexacosahydropyrrolo[2,3-m]1,4,7,10,15,19-hexaazacyclotricosane-2,5,9,14,17,20,23-heptone

Traditional Name

(3R,3aR,6S,7R,11R,18R,24aR)-18-[(6-chloro-1H-indol-3-yl)methyl]-7-[(1S,2S,4E)-1,2-dihydroxy-5-phenylpent-4-en-1-yl]-6,11,24a-trihydroxy-3-methoxy-22-methyl-hexadecahydro-1H-pyrrolo[2,3-m]1,4,7,10,15,19-hexaazacyclotricosane-2,5,9,14,17,20,23-heptone

CAS Registry Number

Not Available

SMILES

COC1[C@H]2NC(=O)[C@@H](O)[C@H](NC(=O)C[C@@H](O)CNC(=O)CNC(=O)[C@@H](CC3=CNC4=C3C=CC(Cl)=C4)NC(=O)CN(C)C(=O)C[C@]2(O)NC1=O)[C@H](O)[C@@H](O)CC=CC1=CC=CC=C1

InChI Identifier

InChI=1S/C41H51ClN8O13/c1-50-20-31(55)46-27(13-22-17-43-26-14-23(42)11-12-25(22)26)38(59)45-19-30(54)44-18-24(51)15-29(53)47-33(34(57)28(52)10-6-9-21-7-4-3-5-8-21)35(58)39(60)48-37-36(63-2)40(61)49-41(37,62)16-32(50)56/h3-9,11-12,14,17,24,27-28,33-37,43,51-52,57-58,62H,10,13,15-16,18-20H2,1-2H3,(H,44,54)(H,45,59)(H,46,55)(H,47,53)(H,48,60)(H,49,61)/t24-,27-,28+,33-,34-,35+,36?,37-,41-/m1/s1

InChI Key

RUYOLBUZCDHXSS-ATUFKVTMSA-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
Sorangium	NPAtlas	24124771

Chemical Taxonomy

Classification

Not classified

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	0.25	ALOGPS
logP	-3.9	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	10.02	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	321.08 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	221.83 m³·mol⁻¹	ChemAxon
Polarizability	91.38 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA010079

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585880

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Microsclerodermin L (NP0012169)

MOL for NP0012169 (Microsclerodermin L)

3D MOL for NP0012169 (Microsclerodermin L)

3D SDF for NP0012169 (Microsclerodermin L)

3D-SDF for NP0012169 (Microsclerodermin L)

PDB for NP0012169 (Microsclerodermin L)

3D PDB for NP0012169 (Microsclerodermin L)

SMILES for NP0012169 (Microsclerodermin L)

INCHI for NP0012169 (Microsclerodermin L)

Structure for NP0012169 (Microsclerodermin L)

3D Structure for NP0012169 (Microsclerodermin L)