NP-MRD: Showing NP-Card for 10-deoxymethynolide (NP0005144)

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Record Information

Version

2.0

Created at

2020-12-09 02:28:45 UTC

Updated at

2021-07-15 16:51:10 UTC

NP-MRD ID

NP0005144

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-deoxymethynolide

Provided By

NPAtlas

Description

10-deoxymethynolide is found in Apis cerana, Streptomyces and Streptomyces venezuelae. It was first documented in 1992 (PMID: 1490892).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118173D          

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M  END

     RDKit          3D

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  Mrv1652306242118173D          

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 20  3  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  6  0  0  0
  7 28  1  1  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  6  0  0  0
 10 33  1  0  0  0  0
 11 34  1  6  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  6  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  6  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005144

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])[C@@]([H])(C(=O)O[C@@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])(\C([H])=C([H])/C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H28O4/c1-6-15-10(2)7-8-14(18)11(3)9-12(4)16(19)13(5)17(20)21-15/h7-8,10-13,15-16,19H,6,9H2,1-5H3/b8-7-/t10-,11-,12+,13-,15-,16-/m0/s1

> <INCHI_KEY>
NZUJVBSYQXETNF-FPLPWBNLSA-N

> <FORMULA>
C17H28O4

> <MOLECULAR_WEIGHT>
296.407

> <EXACT_MASS>
296.198759382

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
32.70857599758432

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,4S,5R,7S,9Z,11S,12S)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
3.6043422870000006

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.99870761602619

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.453480735965492

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0377933682785656

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
82.80030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S,5R,7S,9Z,11S,12S)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 49 49  0  0  0  0  0  0  0  0999 V2000
    3.3572    1.1264    1.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    0.0765    1.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3589    0.3919   -0.1411 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8671    1.6575   -0.4434 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6785    2.1371   -0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4947    2.7621   -1.8837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5290    1.9637    0.0342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8683    3.4077    0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6739    1.3457   -0.6799 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3924    0.9970   -2.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3804    0.2261   -0.0340 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4647    0.7658    0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6212   -0.8037    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2237   -2.0310   -0.1546 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3374   -3.0960   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051   -2.5521    0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2255   -2.7742    1.7447 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987   -2.8275   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1285   -2.0455   -0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -0.6930   -0.9751 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2294   -0.4157   -2.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2067    1.3094    1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7525    2.0620    1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6337    0.8106    2.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494   -0.8923    1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4943    0.1510    1.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4481    0.4198   -0.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2973    1.4756    1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234    3.8103    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035    3.3369    1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9499    3.9738   -0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4520    2.1671   -0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2577    0.6441   -2.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9824   -0.2919   -0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2085   -0.0350    1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9167    1.6538    0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9935    1.0129    1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2983   -1.2335    1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491   -0.4403    1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1904   -1.8504   -1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9707   -4.0046   -0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2356   -2.6903   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6025   -3.2103    1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6976   -3.8476    0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1204   -2.4055   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786   -0.4600   -1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7423    0.4907   -2.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0227   -1.3041   -3.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3232   -0.2713   -2.4215 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  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20  3  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  6
  7 28  1  1
  8 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  6
 10 33  1  0
 11 34  1  6
 12 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  6
 15 41  1  0
 15 42  1  0
 15 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  6
 21 47  1  0
 21 48  1  0
 21 49  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       3.357   1.126   1.949  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.424   0.077   1.322  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.359   0.392  -0.141  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.867   1.658  -0.443  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.679   2.137  -0.812  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.495   2.762  -1.884  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.529   1.964   0.034  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.868   3.408   0.477  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.674   1.346  -0.680  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.392   0.997  -2.019  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.380   0.226  -0.034  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.465   0.766   0.917  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.621  -0.804   0.681  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.224  -2.031  -0.155  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.337  -3.096  -0.006  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.005  -2.552   0.489  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.226  -2.774   1.745  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.299  -2.828  -0.012  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.128  -2.046  -0.675  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.736  -0.693  -0.975  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.229  -0.416  -2.417  0.00  0.00           C+0
HETATM   22  H   UNK     0       4.207   1.309   1.289  0.00  0.00           H+0
HETATM   23  H   UNK     0       2.753   2.062   1.992  0.00  0.00           H+0
HETATM   24  H   UNK     0       3.634   0.811   2.974  0.00  0.00           H+0
HETATM   25  H   UNK     0       2.949  -0.892   1.439  0.00  0.00           H+0
HETATM   26  H   UNK     0       1.494   0.151   1.876  0.00  0.00           H+0
HETATM   27  H   UNK     0       3.448   0.420  -0.468  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.297   1.476   1.001  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.023   3.810   1.036  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.804   3.337   1.036  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.950   3.974  -0.471  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.452   2.167  -0.808  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.258   0.644  -2.375  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.982  -0.292  -0.833  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.208  -0.035   1.114  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.917   1.654   0.446  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.994   1.013   1.884  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.298  -1.234   1.484  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.749  -0.440   1.277  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.190  -1.850  -1.214  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.971  -4.005  -0.482  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.236  -2.690  -0.512  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.603  -3.210   1.063  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.698  -3.848   0.169  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.120  -2.406  -1.007  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.679  -0.460  -1.032  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.742   0.491  -2.766  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.023  -1.304  -3.052  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.323  -0.271  -2.422  0.00  0.00           H+0
CONECT    1    2   22   23   24                                             
CONECT    2    1    3   25   26                                             
CONECT    3    2    4   20   27                                             
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9   28                                             
CONECT    8    7   29   30   31                                             
CONECT    9    7   10   11   32                                             
CONECT   10    9   33                                                       
CONECT   11    9   12   13   34                                             
CONECT   12   11   35   36   37                                             
CONECT   13   11   14   38   39                                             
CONECT   14   13   15   16   40                                             
CONECT   15   14   41   42   43                                             
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   44                                                  
CONECT   19   18   20   45                                                  
CONECT   20   19   21    3   46                                             
CONECT   21   20   47   48   49                                             
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    2                                                            
CONECT   26    2                                                            
CONECT   27    3                                                            
CONECT   28    7                                                            
CONECT   29    8                                                            
CONECT   30    8                                                            
CONECT   31    8                                                            
CONECT   32    9                                                            
CONECT   33   10                                                            
CONECT   34   11                                                            
CONECT   35   12                                                            
CONECT   36   12                                                            
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   13                                                            
CONECT   40   14                                                            
CONECT   41   15                                                            
CONECT   42   15                                                            
CONECT   43   15                                                            
CONECT   44   18                                                            
CONECT   45   19                                                            
CONECT   46   20                                                            
CONECT   47   21                                                            
CONECT   48   21                                                            
CONECT   49   21                                                            
MASTER        0    0    0    0    0    0    0    0   49    0   98    0
END

RDKit          3D

49 49  0  0  0  0  0  0  0  0999 V2000
    3.3572    1.1264    1.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    0.0765    1.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3589    0.3919   -0.1411 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8671    1.6575   -0.4434 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6785    2.1371   -0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4947    2.7621   -1.8837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5290    1.9637    0.0342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8683    3.4077    0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6739    1.3457   -0.6799 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3924    0.9970   -2.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3804    0.2261   -0.0340 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4647    0.7658    0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6212   -0.8037    0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2237   -2.0310   -0.1546 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3374   -3.0960   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051   -2.5521    0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2255   -2.7742    1.7447 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2987   -2.8275   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1285   -2.0455   -0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -0.6930   -0.9751 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2294   -0.4157   -2.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2067    1.3094    1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7525    2.0620    1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6337    0.8106    2.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494   -0.8923    1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4943    0.1510    1.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4481    0.4198   -0.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2973    1.4756    1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234    3.8103    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035    3.3369    1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9499    3.9738   -0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4520    2.1671   -0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2577    0.6441   -2.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9824   -0.2919   -0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2085   -0.0350    1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9167    1.6538    0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9935    1.0129    1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2983   -1.2335    1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491   -0.4403    1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1904   -1.8504   -1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9707   -4.0046   -0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2356   -2.6903   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6025   -3.2103    1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6976   -3.8476    0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1204   -2.4055   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786   -0.4600   -1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7423    0.4907   -2.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0227   -1.3041   -3.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3232   -0.2713   -2.4215 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  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20  3  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  6
  7 28  1  1
  8 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  6
 10 33  1  0
 11 34  1  6
 12 35  1  0
 12 36  1  0
 12 37  1  0
 13 38  1  0
 13 39  1  0
 14 40  1  6
 15 41  1  0
 15 42  1  0
 15 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  6
 21 47  1  0
 21 48  1  0
 21 49  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₇H₂₈O₄

Average Mass

296.4070 Da

Monoisotopic Mass

296.19876 Da

IUPAC Name

(3S,4S,5R,7S,9Z,11S,12S)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione

Traditional Name

(3S,4S,5R,7S,9Z,11S,12S)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione

CAS Registry Number

Not Available

SMILES

CCC1OC(=O)C(C)C(O)C(C)CC(C)C(=O)\C=C/C1C

InChI Identifier

InChI=1S/C17H28O4/c1-6-15-10(2)7-8-14(18)11(3)9-12(4)16(19)13(5)17(20)21-15/h7-8,10-13,15-16,19H,6,9H2,1-5H3/b8-7-

InChI Key

NZUJVBSYQXETNF-FPLPWBNLSA-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
Apis cerana	LOTUS Database	35616633
Streptomyces	NPAtlas	1490892
Streptomyces venezuelae	LOTUS Database	35616633

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	2.6	ALOGPS
logP	3.6	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	14.45	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	82.8 m³·mol⁻¹	ChemAxon
Polarizability	32.71 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Lambalot RH, Cane DE: Isolation and characterization of 10-deoxymethynolide produced by Streptomyces venezuelae. J Antibiot (Tokyo). 1992 Dec;45(12):1981-2. doi: 10.7164/antibiotics.45.1981. [PubMed:1490892 ]

Showing NP-Card for 10-deoxymethynolide (NP0005144)

MOL for NP0005144 (10-deoxymethynolide)

3D MOL for NP0005144 (10-deoxymethynolide)

3D SDF for NP0005144 (10-deoxymethynolide)

3D-SDF for NP0005144 (10-deoxymethynolide)

PDB for NP0005144 (10-deoxymethynolide)

3D PDB for NP0005144 (10-deoxymethynolide)

SMILES for NP0005144 (10-deoxymethynolide)

INCHI for NP0005144 (10-deoxymethynolide)

Structure for NP0005144 (10-deoxymethynolide)

3D Structure for NP0005144 (10-deoxymethynolide)