NP-MRD: Showing NP-Card for YM-193221 (NP0005605)

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Record Information

Version

2.0

Created at

2020-12-09 02:48:51 UTC

Updated at

2021-07-15 16:52:29 UTC

NP-MRD ID

NP0005605

Secondary Accession Numbers

None

Natural Product Identification

Common Name

YM-193221

Provided By

NPAtlas

Description

YM-193221 is found in Pseudallescheria ellipsoidea. YM-193221 was first documented in 2004 (PMID: 15580957). Based on a literature review very few articles have been published on YM-193221.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118213D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242118213D          

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    6.6767    0.4440   -1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1711    0.7094    0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4397   -0.1929   -2.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4194    1.9147   -2.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9317    2.3263   -0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    2.0901   -1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5147    0.5283   -0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579    1.1386    0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9978   -1.8697   -0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5690   -1.4654    2.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -2.3335    1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8721   -0.5885    1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535   -1.6484    1.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5146    1.2439    0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5383   -0.4599    2.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4459    0.2807    3.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4477    3.1489    0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1661    1.8814   -1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7787   -2.6295   -1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2016   -2.5028   -0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4424   -3.0010   -2.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7278   -0.8963   -4.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7807    0.3777   -3.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3332   -1.2988   -3.6837 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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  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  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 22 16  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  6  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6 37  1  6  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 43  1  0  0  0  0
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 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 14 47  1  6  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005605

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H35NO2/c1-6-17(2)15-18(3)9-7-8-10-22(25)21(23(4)5)16-19-11-13-20(24)14-12-19/h7,9,11-14,17-18,21,24H,6,8,10,15-16H2,1-5H3/b9-7+/t17-,18-,21-/m0/s1

> <INCHI_KEY>
PZVTUXNAOUOZMP-VQHVLOKHSA-N

> <FORMULA>
C22H35NO2

> <MOLECULAR_WEIGHT>
345.527

> <EXACT_MASS>
345.266779371

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
42.020122222263666

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,6E,8R,10S)-2-(dimethylamino)-1-(4-hydroxyphenyl)-8,10-dimethyldodec-6-en-3-one

> <ALOGPS_LOGP>
5.53

> <JCHEM_LOGP>
5.943936623

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.373955205841416

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.508041541794256

> <JCHEM_PKA_STRONGEST_BASIC>
7.466266789452435

> <JCHEM_POLAR_SURFACE_AREA>
40.54

> <JCHEM_REFRACTIVITY>
107.7653

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,6E,8R,10S)-2-(dimethylamino)-1-(4-hydroxyphenyl)-8,10-dimethyldodec-6-en-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 60 60  0  0  0  0  0  0  0  0999 V2000
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   -6.0248    1.7871    2.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2352    1.5385   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9362   -0.9679   -2.1941 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8614   -2.3267   -1.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7929   -1.3888    0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3252   -1.5849   -0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4397   -0.1929   -2.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4194    1.9147   -2.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9317    2.3263   -0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    2.0901   -1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5147    0.5283   -0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579    1.1386    0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9978   -1.8697   -0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5741   -2.3335    1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8721   -0.5885    1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535   -1.6484    1.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5146    1.2439    0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5383   -0.4599    2.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2135    1.2428    2.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    1.8647    0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2233    1.2584    1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2918    0.9769   -1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4234   -0.4396   -1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8524   -1.4872   -0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1588   -0.9986    1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4459    0.2807    3.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7452    2.3022    3.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4477    3.1489    0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1661    1.8814   -1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2016   -2.5028   -0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4424   -3.0010   -2.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7278   -0.8963   -4.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7807    0.3777   -3.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3332   -1.2988   -3.6837 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 14 23  1  0
 23 24  1  0
 23 25  1  0
 22 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  6
  4 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  6
  7 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 14 47  1  6
 15 48  1  0
 15 49  1  0
 17 50  1  0
 18 51  1  0
 20 52  1  0
 21 53  1  0
 22 54  1  0
 24 55  1  0
 24 56  1  0
 24 57  1  0
 25 58  1  0
 25 59  1  0
 25 60  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       6.444  -1.326  -0.309  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.010   0.049  -0.661  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.625   0.273  -1.093  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.632   1.828  -1.479  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.485   0.209  -0.181  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.105  -0.948   0.615  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.101  -1.355   1.652  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.757  -0.769   1.290  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.095   0.361   1.309  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.230   0.514   1.977  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.317   0.945   1.007  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.446  -0.080  -0.048  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.670  -1.048   0.024  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.407  -0.042  -1.168  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.808  -0.405  -0.887  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.567   0.358   0.087  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.654  -0.083   1.392  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.369   0.616   2.355  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.025   1.787   2.041  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.749   2.495   3.016  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.944   2.236   0.741  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.235   1.539  -0.204  0.00  0.00           C+0
HETATM   23  N   UNK     0      -1.936  -0.968  -2.194  0.00  0.00           N+0
HETATM   24  C   UNK     0      -1.861  -2.327  -1.831  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.442  -0.679  -3.496  0.00  0.00           C+0
HETATM   26  H   UNK     0       5.697  -2.125  -0.587  0.00  0.00           H+0
HETATM   27  H   UNK     0       6.793  -1.389   0.730  0.00  0.00           H+0
HETATM   28  H   UNK     0       7.325  -1.585  -0.963  0.00  0.00           H+0
HETATM   29  H   UNK     0       6.677   0.444  -1.486  0.00  0.00           H+0
HETATM   30  H   UNK     0       6.171   0.709   0.254  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.440  -0.193  -2.099  0.00  0.00           H+0
HETATM   32  H   UNK     0       5.419   1.915  -2.218  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.932   2.326  -0.549  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.644   2.090  -1.865  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.515   0.528  -0.750  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.558   1.139   0.520  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.998  -1.870  -0.063  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.569  -1.465   2.672  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.574  -2.333   1.486  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.872  -0.589   1.864  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.353  -1.648   1.774  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.515   1.244   0.823  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.538  -0.460   2.405  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.214   1.243   2.805  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.876   1.865   0.502  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.223   1.258   1.505  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.292   0.977  -1.619  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.423  -0.440  -1.848  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.852  -1.487  -0.557  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.159  -0.999   1.701  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.446   0.281   3.386  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.745   2.302   3.180  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.448   3.149   0.467  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.166   1.881  -1.225  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.779  -2.630  -1.821  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.202  -2.503  -0.799  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.442  -3.001  -2.505  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.728  -0.896  -4.315  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.781   0.378  -3.514  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.333  -1.299  -3.684  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    1    3   29   30                                             
CONECT    3    2    4    5   31                                             
CONECT    4    3   32   33   34                                             
CONECT    5    3    6   35   36                                             
CONECT    6    5    7    8   37                                             
CONECT    7    6   38   39   40                                             
CONECT    8    6    9   41                                                  
CONECT    9    8   10   42                                                  
CONECT   10    9   11   43   44                                             
CONECT   11   10   12   45   46                                             
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   23   47                                             
CONECT   15   14   16   48   49                                             
CONECT   16   15   17   22                                                  
CONECT   17   16   18   50                                                  
CONECT   18   17   19   51                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   52                                                       
CONECT   21   19   22   53                                                  
CONECT   22   21   16   54                                                  
CONECT   23   14   24   25                                                  
CONECT   24   23   55   56   57                                             
CONECT   25   23   58   59   60                                             
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    2                                                            
CONECT   30    2                                                            
CONECT   31    3                                                            
CONECT   32    4                                                            
CONECT   33    4                                                            
CONECT   34    4                                                            
CONECT   35    5                                                            
CONECT   36    5                                                            
CONECT   37    6                                                            
CONECT   38    7                                                            
CONECT   39    7                                                            
CONECT   40    7                                                            
CONECT   41    8                                                            
CONECT   42    9                                                            
CONECT   43   10                                                            
CONECT   44   10                                                            
CONECT   45   11                                                            
CONECT   46   11                                                            
CONECT   47   14                                                            
CONECT   48   15                                                            
CONECT   49   15                                                            
CONECT   50   17                                                            
CONECT   51   18                                                            
CONECT   52   20                                                            
CONECT   53   21                                                            
CONECT   54   22                                                            
CONECT   55   24                                                            
CONECT   56   24                                                            
CONECT   57   24                                                            
CONECT   58   25                                                            
CONECT   59   25                                                            
CONECT   60   25                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  120    0
END

RDKit          3D

60 60  0  0  0  0  0  0  0  0999 V2000
    6.4445   -1.3263   -0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0103    0.0494   -0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6247    0.2725   -1.0931 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6321    1.8282   -1.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4852    0.2094   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1047   -0.9478    0.6154 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1010   -1.3553    1.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0947    0.3608    1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3166    0.9452    1.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6701   -1.0477    0.0238 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4417   -0.6785   -3.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6970   -2.1252   -0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7929   -1.3888    0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3252   -1.5849   -0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6767    0.4440   -1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1711    0.7094    0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4397   -0.1929   -2.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4194    1.9147   -2.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9317    2.3263   -0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    2.0901   -1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5147    0.5283   -0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579    1.1386    0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9978   -1.8697   -0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5690   -1.4654    2.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -2.3335    1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8721   -0.5885    1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535   -1.6484    1.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5146    1.2439    0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5383   -0.4599    2.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2135    1.2428    2.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    1.8647    0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2233    1.2584    1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2918    0.9769   -1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4234   -0.4396   -1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8524   -1.4872   -0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1588   -0.9986    1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4459    0.2807    3.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7452    2.3022    3.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4477    3.1489    0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1661    1.8814   -1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7787   -2.6295   -1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2016   -2.5028   -0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4424   -3.0010   -2.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7278   -0.8963   -4.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7807    0.3777   -3.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3332   -1.2988   -3.6837 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 14 23  1  0
 23 24  1  0
 23 25  1  0
 22 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  6
  4 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  6
  7 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  9 42  1  0
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 10 44  1  0
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 11 46  1  0
 14 47  1  6
 15 48  1  0
 15 49  1  0
 17 50  1  0
 18 51  1  0
 20 52  1  0
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 22 54  1  0
 24 55  1  0
 24 56  1  0
 24 57  1  0
 25 58  1  0
 25 59  1  0
 25 60  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-Dimethylamino-1-(4-hydroxyphenyl)-8,10-dimethyl-6-dodecene-3-one	MeSH

Chemical Formula

C₂₂H₃₅NO₂

Average Mass

345.5270 Da

Monoisotopic Mass

345.26678 Da

IUPAC Name

(2S,6E,8R,10S)-2-(dimethylamino)-1-(4-hydroxyphenyl)-8,10-dimethyldodec-6-en-3-one

Traditional Name

(2S,6E,8R,10S)-2-(dimethylamino)-1-(4-hydroxyphenyl)-8,10-dimethyldodec-6-en-3-one

CAS Registry Number

Not Available

SMILES

CCC(C)CC(C)\C=C\CCC(=O)C(CC1=CC=C(O)C=C1)N(C)C

InChI Identifier

InChI=1S/C22H35NO2/c1-6-17(2)15-18(3)9-7-8-10-22(25)21(23(4)5)16-19-11-13-20(24)14-12-19/h7,9,11-14,17-18,21,24H,6,8,10,15-16H2,1-5H3/b9-7+

InChI Key

PZVTUXNAOUOZMP-VQHVLOKHSA-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
Pseudallescheria ellipsoidea	NPAtlas	15580957

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	5.53	ALOGPS
logP	5.94	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	9.51	ChemAxon
pKa (Strongest Basic)	7.47	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	40.54 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	107.77 m³·mol⁻¹	ChemAxon
Polarizability	42.02 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA017706

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

7995324

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9819575

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kamigiri K, Tanaka K, Matsumoto H, Nagai K, Watanabe M, Suzuki K: YM-193221, a novel antifungal antibiotic produced by Pseudallescheria ellipsoidea. J Antibiot (Tokyo). 2004 Sep;57(9):569-72. doi: 10.7164/antibiotics.57.569. [PubMed:15580957 ]

Showing NP-Card for YM-193221 (NP0005605)

MOL for NP0005605 (YM-193221)

3D MOL for NP0005605 (YM-193221)

3D SDF for NP0005605 (YM-193221)

3D-SDF for NP0005605 (YM-193221)

PDB for NP0005605 (YM-193221)

3D PDB for NP0005605 (YM-193221)

SMILES for NP0005605 (YM-193221)

INCHI for NP0005605 (YM-193221)

Structure for NP0005605 (YM-193221)

3D Structure for NP0005605 (YM-193221)