NP-MRD: Showing NP-Card for Cremimycin (NP0023654)

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Record Information

Version

2.0

Created at

2021-01-06 08:43:04 UTC

Updated at

2021-07-15 17:42:20 UTC

NP-MRD ID

NP0023654

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cremimycin

Provided By

NPAtlas

Description

Cremimycin is found in Streptomyces and Streptomyces sp. MJ635-86F5. Cremimycin was first documented in 1998 (PMID: 9544932).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108203D          

 98100  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652307042108203D          

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 12 64  1  0  0  0  0
 12 65  1  0  0  0  0
 13 66  1  0  0  0  0
 13 67  1  0  0  0  0
 14 68  1  1  0  0  0
 15 69  1  0  0  0  0
 16 70  1  0  0  0  0
 16 71  1  0  0  0  0
 21 72  1  0  0  0  0
 22 73  1  1  0  0  0
 24 74  1  1  0  0  0
 25 75  1  0  0  0  0
 25 76  1  0  0  0  0
 26 77  1  6  0  0  0
 28 78  1  0  0  0  0
 28 79  1  0  0  0  0
 28 80  1  0  0  0  0
 29 81  1  6  0  0  0
 30 82  1  0  0  0  0
 31 83  1  1  0  0  0
 32 84  1  0  0  0  0
 32 85  1  0  0  0  0
 32 86  1  0  0  0  0
 34 87  1  0  0  0  0
 34 88  1  0  0  0  0
 35 89  1  6  0  0  0
 36 90  1  0  0  0  0
 38 91  1  0  0  0  0
 38 92  1  0  0  0  0
 38 93  1  0  0  0  0
 39 94  1  0  0  0  0
 40 95  1  0  0  0  0
 41 96  1  0  0  0  0
 42 97  1  0  0  0  0
 45 98  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023654

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C(=O)C([H])([H])[C@@]([H])(N([H])C(=O)\C([H])=C(\[H])/C(/[H])=C(/[H])\C(=C([H])/[C@@]2([H])C([H])([H])[C@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])C1([H])[H])\C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H53NO9/c1-5-6-7-8-13-25-19-26(37)14-11-15-27(38)20-28(39)33-24(17-22(2)12-9-10-16-31(40)36-25)18-30(35(33)42)45-32-21-29(43-4)34(41)23(3)44-32/h9-10,12,16-17,23-25,27,29-30,32,34,38,41-42H,5-8,11,13-15,18-21H2,1-4H3,(H,36,40)/b12-9-,16-10-,22-17-/t23-,24+,25+,27+,29+,30+,32+,34-/m1/s1

> <INCHI_KEY>
RUOAKWFUWPYANU-JHXWKLOSSA-N

> <FORMULA>
C35H53NO9

> <MOLECULAR_WEIGHT>
631.807

> <EXACT_MASS>
631.372032291

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
70.79405157559532

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9S,15S,19S,20aR)-9-hexyl-15,18-dihydroxy-19-{[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-2-methyl-7H,8H,9H,10H,11H,12H,13H,14H,15H,16H,17H,19H,20H,20aH-cyclopenta[i]azacyclononadecane-7,11,17-trione

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
4.0251432409999985

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.20974224159691

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.144922114177819

> <JCHEM_PKA_STRONGEST_BASIC>
-0.18892319234636934

> <JCHEM_POLAR_SURFACE_AREA>
151.62

> <JCHEM_REFRACTIVITY>
174.58720000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9S,15S,19S,20aR)-9-hexyl-15,18-dihydroxy-19-{[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-2-methyl-8H,9H,10H,12H,13H,14H,15H,16H,19H,20H,20aH-cyclopenta[i]azacyclononadecane-7,11,17-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 98100  0  0  0  0  0  0  0  0999 V2000
    9.3604   -0.0070   -0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3655   -1.0619    0.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2672   -2.0355    0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8744   -1.3552    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6832   -0.7467    1.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4383   -0.0529    1.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    1.1601    1.1625 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7325    1.0200   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1856   -0.2817   -0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607   -1.0923    0.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2499   -0.6799   -2.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8905   -1.1583   -2.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8417   -0.2557   -2.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792   -0.2813   -2.9209 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8807   -0.9091   -4.1360 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0248    1.0659   -3.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2526    1.4450   -2.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0765    0.7345   -1.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3883    0.4195   -1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2486    0.7132   -2.8462 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8287   -1.2824   -0.8825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9886   -1.2274   -0.1518 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2415   -1.1218   -0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2695    1.2433    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4219   -1.9108    1.0463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2446   -1.4842    2.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0546   -2.1410    1.6090 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.0947   -2.3908    0.6136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5775   -0.9987   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589    0.2643   -0.3136 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0415    1.2039    0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8183    2.3001    2.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0965    0.5837    2.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2392    2.7433    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2067    2.9681    1.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1868    4.1309    2.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171    1.9887    1.9524 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5708    0.7303   -0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3403    0.4534   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1769   -2.1899    0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5982    0.3433    3.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5708   -0.7546    2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9937    1.8144    1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6671    1.1926   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0662    1.8392   -0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9348   -1.5387   -2.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8142    1.8000   -2.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1960   -0.4065   -1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2624    3.4499   -0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
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 27 28  1  0
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 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 22 34  1  0
 34 35  1  0
 35 36  1  0
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 37 38  1  0
 37 39  1  0
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 43 45  1  0
 45  7  1  0
 35 19  1  0
 33 24  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  2 50  1  0
  3 51  1  0
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  4 53  1  0
  4 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  0
  6 58  1  0
  7 59  1  6
  8 60  1  0
  8 61  1  0
 11 62  1  0
 11 63  1  0
 12 64  1  0
 12 65  1  0
 13 66  1  0
 13 67  1  0
 14 68  1  1
 15 69  1  0
 16 70  1  0
 16 71  1  0
 21 72  1  0
 22 73  1  1
 24 74  1  1
 25 75  1  0
 25 76  1  0
 26 77  1  6
 28 78  1  0
 28 79  1  0
 28 80  1  0
 29 81  1  6
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 31 83  1  1
 32 84  1  0
 32 85  1  0
 32 86  1  0
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 34 88  1  0
 35 89  1  6
 36 90  1  0
 38 91  1  0
 38 92  1  0
 38 93  1  0
 39 94  1  0
 40 95  1  0
 41 96  1  0
 42 97  1  0
 45 98  1  0
M  END

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       9.360  -0.007  -0.544  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.366  -1.062   0.542  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.267  -2.035   0.284  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.874  -1.355   0.255  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.683  -0.747   1.583  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.438  -0.053   1.934  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.017   1.160   1.163  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.732   1.020  -0.270  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.186  -0.282  -0.736  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.661  -1.092   0.008  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.250  -0.680  -2.171  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.890  -1.158  -2.702  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.842  -0.256  -2.128  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.579  -0.281  -2.921  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.881  -0.909  -4.136  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.025   1.066  -3.215  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.253   1.445  -2.611  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.734   2.576  -2.987  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.076   0.735  -1.643  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.388   0.420  -1.767  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.249   0.713  -2.846  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.886  -0.329  -0.590  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.829  -1.282  -0.883  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.989  -1.227  -0.152  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.242  -1.122  -0.959  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.407  -0.869  -0.027  0.00  0.00           C+0
HETATM   27  O   UNK     0      -8.213   0.387   0.558  0.00  0.00           O+0
HETATM   28  C   UNK     0      -9.270   1.243   0.278  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.422  -1.911   1.046  0.00  0.00           C+0
HETATM   30  O   UNK     0      -9.245  -1.484   2.085  0.00  0.00           O+0
HETATM   31  C   UNK     0      -7.055  -2.141   1.609  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.065  -3.412   2.463  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.095  -2.391   0.614  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.578  -0.999  -0.132  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.659   0.264  -0.314  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.042   1.204   0.786  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.313   1.344   1.922  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.818   2.300   2.924  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.097   0.584   2.073  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.048   0.793   1.393  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.315   1.794   0.417  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.239   2.743   0.462  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.207   2.968   1.528  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.187   4.131   2.071  0.00  0.00           O+0
HETATM   45  N   UNK     0       4.117   1.989   1.952  0.00  0.00           N+0
HETATM   46  H   UNK     0       8.571   0.730  -0.392  0.00  0.00           H+0
HETATM   47  H   UNK     0      10.340   0.453  -0.677  0.00  0.00           H+0
HETATM   48  H   UNK     0       9.115  -0.546  -1.497  0.00  0.00           H+0
HETATM   49  H   UNK     0      10.331  -1.630   0.412  0.00  0.00           H+0
HETATM   50  H   UNK     0       9.385  -0.621   1.545  0.00  0.00           H+0
HETATM   51  H   UNK     0       8.197  -2.810   1.096  0.00  0.00           H+0
HETATM   52  H   UNK     0       8.461  -2.572  -0.653  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.177  -2.190   0.023  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.989  -0.630  -0.576  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.518   0.041   1.680  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.906  -1.465   2.425  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.598   0.343   3.002  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.571  -0.755   2.100  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.994   1.814   1.202  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.667   1.193  -0.902  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.066   1.839  -0.668  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.616   0.164  -2.780  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.935  -1.539  -2.326  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.786  -2.210  -2.382  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.910  -1.160  -3.806  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.701  -0.570  -1.075  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.198   0.807  -2.109  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.195  -0.971  -2.461  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.075  -1.023  -4.699  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.814   1.800  -2.923  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.004   1.186  -4.343  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.989   1.395  -2.769  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.272   0.324   0.212  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.928  -0.366   0.561  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.426  -2.138  -1.412  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.196  -0.407  -1.792  0.00  0.00           H+0
HETATM   77  H   UNK     0      -9.376  -0.865  -0.578  0.00  0.00           H+0
HETATM   78  H   UNK     0      -9.373   1.388  -0.834  0.00  0.00           H+0
HETATM   79  H   UNK     0     -10.224   0.936   0.749  0.00  0.00           H+0
HETATM   80  H   UNK     0      -8.996   2.246   0.675  0.00  0.00           H+0
HETATM   81  H   UNK     0      -8.795  -2.883   0.652  0.00  0.00           H+0
HETATM   82  H   UNK     0      -9.138  -0.538   2.297  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.677  -1.320   2.223  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.931  -4.299   1.799  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.169  -3.378   3.101  0.00  0.00           H+0
HETATM   86  H   UNK     0      -7.982  -3.480   3.054  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.565  -1.223   0.920  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.241  -1.789  -0.789  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.660  -0.100  -0.196  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.928   1.787   0.655  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.587   3.361   2.646  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.946   2.263   2.938  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.493   2.072   3.957  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.047  -0.204   2.857  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.764  -0.043   1.618  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.776   1.805  -0.576  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.262   3.450  -0.403  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.176   1.820   3.002  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    1    3   49   50                                             
CONECT    3    2    4   51   52                                             
CONECT    4    3    5   53   54                                             
CONECT    5    4    6   55   56                                             
CONECT    6    5    7   57   58                                             
CONECT    7    6    8   45   59                                             
CONECT    8    7    9   60   61                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   62   63                                             
CONECT   12   11   13   64   65                                             
CONECT   13   12   14   66   67                                             
CONECT   14   13   15   16   68                                             
CONECT   15   14   69                                                       
CONECT   16   14   17   70   71                                             
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   35                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   72                                                       
CONECT   22   20   23   34   73                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   33   74                                             
CONECT   25   24   26   75   76                                             
CONECT   26   25   27   29   77                                             
CONECT   27   26   28                                                       
CONECT   28   27   78   79   80                                             
CONECT   29   26   30   31   81                                             
CONECT   30   29   82                                                       
CONECT   31   29   32   33   83                                             
CONECT   32   31   84   85   86                                             
CONECT   33   31   24                                                       
CONECT   34   22   35   87   88                                             
CONECT   35   34   36   19   89                                             
CONECT   36   35   37   90                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   91   92   93                                             
CONECT   39   37   40   94                                                  
CONECT   40   39   41   95                                                  
CONECT   41   40   42   96                                                  
CONECT   42   41   43   97                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43    7   98                                                  
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    2                                                            
CONECT   50    2                                                            
CONECT   51    3                                                            
CONECT   52    3                                                            
CONECT   53    4                                                            
CONECT   54    4                                                            
CONECT   55    5                                                            
CONECT   56    5                                                            
CONECT   57    6                                                            
CONECT   58    6                                                            
CONECT   59    7                                                            
CONECT   60    8                                                            
CONECT   61    8                                                            
CONECT   62   11                                                            
CONECT   63   11                                                            
CONECT   64   12                                                            
CONECT   65   12                                                            
CONECT   66   13                                                            
CONECT   67   13                                                            
CONECT   68   14                                                            
CONECT   69   15                                                            
CONECT   70   16                                                            
CONECT   71   16                                                            
CONECT   72   21                                                            
CONECT   73   22                                                            
CONECT   74   24                                                            
CONECT   75   25                                                            
CONECT   76   25                                                            
CONECT   77   26                                                            
CONECT   78   28                                                            
CONECT   79   28                                                            
CONECT   80   28                                                            
CONECT   81   29                                                            
CONECT   82   30                                                            
CONECT   83   31                                                            
CONECT   84   32                                                            
CONECT   85   32                                                            
CONECT   86   32                                                            
CONECT   87   34                                                            
CONECT   88   34                                                            
CONECT   89   35                                                            
CONECT   90   36                                                            
CONECT   91   38                                                            
CONECT   92   38                                                            
CONECT   93   38                                                            
CONECT   94   39                                                            
CONECT   95   40                                                            
CONECT   96   41                                                            
CONECT   97   42                                                            
CONECT   98   45                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  200    0
END

RDKit          3D

98100  0  0  0  0  0  0  0  0999 V2000
    9.3604   -0.0070   -0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3655   -1.0619    0.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2672   -2.0355    0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8744   -1.3552    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6832   -0.7467    1.5829 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4383   -0.0529    1.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    1.1601    1.1625 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7325    1.0200   -0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1856   -0.2817   -0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607   -1.0923    0.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2499   -0.6799   -2.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8905   -1.1583   -2.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8417   -0.2557   -2.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792   -0.2813   -2.9209 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8807   -0.9091   -4.1360 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0248    1.0659   -3.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2526    1.4450   -2.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7341    2.5758   -2.9871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0765    0.7345   -1.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3883    0.4195   -1.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2486    0.7132   -2.8462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8861   -0.3287   -0.5901 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8287   -1.2824   -0.8825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9886   -1.2274   -0.1518 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2415   -1.1218   -0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4069   -0.8693   -0.0270 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2127    0.3865    0.5579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2695    1.2433    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4219   -1.9108    1.0463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.2446   -1.4842    2.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0546   -2.1410    1.6090 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0651   -3.4124    2.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0947   -2.3908    0.6136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5775   -0.9987   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589    0.2643   -0.3136 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0415    1.2039    0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3135    1.3444    1.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8183    2.3001    2.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0965    0.5837    2.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479    0.7926    1.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3146    1.7939    0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2392    2.7433    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2067    2.9681    1.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1868    4.1309    2.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171    1.9887    1.9524 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5708    0.7303   -0.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3403    0.4534   -0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1147   -0.5463   -1.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.6303    0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3847   -0.6208    1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1970   -2.8097    1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4611   -2.5725   -0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1769   -2.1899    0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9890   -0.6302   -0.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5181    0.0410    1.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9055   -1.4649    2.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5982    0.3433    3.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5708   -0.7546    2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9937    1.8144    1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6671    1.1926   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0662    1.8392   -0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6156    0.1636   -2.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9348   -1.5387   -2.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7856   -2.2103   -2.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9103   -1.1598   -3.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7011   -0.5702   -1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1976    0.8072   -2.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1945   -0.9714   -2.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0747   -1.0227   -4.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8142    1.8000   -2.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0035    1.1860   -4.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9887    1.3950   -2.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2720    0.3238    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9283   -0.3656    0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4258   -2.1380   -1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1960   -0.4065   -1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3760   -0.8647   -0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3730    1.3878   -0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2244    0.9361    0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9961    2.2458    0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7950   -2.8833    0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1384   -0.5384    2.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6769   -1.3198    2.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9315   -4.2994    1.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1688   -3.3784    3.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9825   -3.4798    3.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5653   -1.2226    0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2406   -1.7889   -0.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6603   -0.0995   -0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9283    1.7866    0.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5873    3.3608    2.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9458    2.2628    2.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4934    2.0721    3.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0469   -0.2038    2.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7640   -0.0428    1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7757    1.8052   -0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624    3.4499   -0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1755    1.8200    3.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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  5  6  1  0
  6  7  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₅H₅₃NO₉

Average Mass

631.8070 Da

Monoisotopic Mass

631.37203 Da

IUPAC Name

(9S,15S,19S,20aR)-9-hexyl-15,18-dihydroxy-19-{[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-2-methyl-7H,8H,9H,10H,11H,12H,13H,14H,15H,16H,17H,19H,20H,20aH-cyclopenta[i]azacyclononadecane-7,11,17-trione

Traditional Name

(9S,15S,19S,20aR)-9-hexyl-15,18-dihydroxy-19-{[(2S,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-2-methyl-8H,9H,10H,12H,13H,14H,15H,16H,19H,20H,20aH-cyclopenta[i]azacyclononadecane-7,11,17-trione

CAS Registry Number

Not Available

SMILES

CCCCCCC1CC(=O)CCCC(O)CC(=O)C2=C(O)C(CC2\C=C(\C)/C=C\C=C/C(=O)N1)O[C@H]1C[C@H](OC)[C@H](O)[C@@H](C)O1

InChI Identifier

InChI=1S/C35H53NO9/c1-5-6-7-8-13-25-19-26(37)14-11-15-27(38)20-28(39)33-24(17-22(2)12-9-10-16-31(40)36-25)18-30(35(33)42)45-32-21-29(43-4)34(41)23(3)44-32/h9-10,12,16-17,23-25,27,29-30,32,34,38,41-42H,5-8,11,13-15,18-21H2,1-4H3,(H,36,40)/b12-9-,16-10-,22-17-/t23-,24?,25?,27?,29+,30?,32+,34-/m1/s1

InChI Key

RUOAKWFUWPYANU-JHXWKLOSSA-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
Streptomyces	NPAtlas	9544932
Streptomyces sp. MJ635-86F5	Bacteria	KNApSAcK

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	3.27	ALOGPS
logP	4.03	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	9.14	ChemAxon
pKa (Strongest Basic)	-0.19	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	151.62 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	174.59 m³·mol⁻¹	ChemAxon
Polarizability	70.79 Å³	ChemAxon
Number of Rings	3	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

Not Available

References

General References

Igarashi M, Tsuchida T, Kinoshita N, Kamijima M, Sawa R, Sawa T, Naganawa H, Hamada M, Takeuchi T, Yamazaki K, Ishizuka M: Cremimycin, a novel 19-membered macrocyclic lactam antibiotic, from Streptomyces sp. J Antibiot (Tokyo). 1998 Feb;51(2):123-9. doi: 10.7164/antibiotics.51.123. [PubMed:9544932 ]

Showing NP-Card for Cremimycin (NP0023654)

MOL for NP0023654 (Cremimycin)

3D MOL for NP0023654 (Cremimycin)

3D SDF for NP0023654 (Cremimycin)

3D-SDF for NP0023654 (Cremimycin)

PDB for NP0023654 (Cremimycin)

3D PDB for NP0023654 (Cremimycin)

SMILES for NP0023654 (Cremimycin)

INCHI for NP0023654 (Cremimycin)

Structure for NP0023654 (Cremimycin)

3D Structure for NP0023654 (Cremimycin)