NP-MRD: Showing NP-Card for (+)-Elaiophylin (NP0062235)

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Record Information

Version

2.0

Created at

2022-04-28 06:54:14 UTC

Updated at

2022-04-28 06:54:14 UTC

NP-MRD ID

NP0062235

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Elaiophylin

Description

(3E,5E,7S,8S,11E,13E,15S,16S)-8-[(2R,3S,4R)-4-[(2R,4R,5R,6R)-4-{[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[(2S,3S,4S)-4-[(2R,4R,5R,6R)-4-{[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. (+)-Elaiophylin is found in Streptomyces sp. K 5-4. Based on a literature review very few articles have been published on (3E,5E,7S,8S,11E,13E,15S,16S)-8-[(2R,3S,4R)-4-[(2R,4R,5R,6R)-4-{[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[(2S,3S,4S)-4-[(2R,4R,5R,6R)-4-{[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208542D          

 72 76  0  0  1  0            999 V2000
   -1.5268    2.0695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 65 71  1  1  0  0  0
 53 72  1  6  0  0  0
M  END

     RDKit          3D

160164  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304282208542D          

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  5  6  1  0  0  0  0
  6  7  2  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  6  0  0  0
 13 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 28 26  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 32 34  1  1  0  0  0
 31 35  1  6  0  0  0
 35 36  1  0  0  0  0
 30 37  1  1  0  0  0
 38 37  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 38 43  1  0  0  0  0
 42 44  1  1  0  0  0
 41 45  1  1  0  0  0
 40 46  1  6  0  0  0
 28 47  1  6  0  0  0
 23 48  1  6  0  0  0
 12 49  1  6  0  0  0
  3 50  1  1  0  0  0
  2 51  1  1  0  0  0
  1 52  1  1  0  0  0
 53  1  1  1  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 53 58  1  0  0  0  0
 57 59  1  1  0  0  0
 56 60  1  6  0  0  0
 60 61  1  0  0  0  0
 55 62  1  1  0  0  0
 63 62  1  6  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 63 68  1  0  0  0  0
 67 69  1  1  0  0  0
 66 70  1  1  0  0  0
 65 71  1  1  0  0  0
 53 72  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0062235

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H]1[C@@H](C)O[C@](O)(C[C@H]1O[C@H]1C[C@H](O)[C@H](O)[C@H](C)O1)[C@@H](C)[C@@H](O)[C@H](C)[C@H]1OC(=O)\C=C\C=C\[C@H](C)[C@H](OC(=O)\C=C\C=C\[C@@H]1C)[C@H](C)[C@H](O)[C@@H](C)[C@@]1(O)C[C@@H](O[C@H]2C[C@H](O)[C@H](O)[C@@H](C)O2)[C@H](CC)[C@@H](C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C54H88O18/c1-13-37-33(9)71-53(63,25-41(37)67-45-23-39(55)49(61)35(11)65-45)31(7)47(59)29(5)51-27(3)19-15-17-22-44(58)70-52(28(4)20-16-18-21-43(57)69-51)30(6)48(60)32(8)54(64)26-42(38(14-2)34(10)72-54)68-46-24-40(56)50(62)36(12)66-46/h15-22,27-42,45-52,55-56,59-64H,13-14,23-26H2,1-12H3/b19-15+,20-16+,21-18+,22-17+/t27-,28-,29-,30+,31-,32+,33+,34+,35-,36+,37+,38+,39-,40-,41+,42+,45-,46-,47-,48-,49+,50+,51-,52-,53+,54+/m0/s1

> <INCHI_KEY>
OSERMIPXNLXAPD-VXPOGFQLSA-N

> <FORMULA>
C54H88O18

> <MOLECULAR_WEIGHT>
1025.28

> <EXACT_MASS>
1024.597065994

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
160

> <JCHEM_AVERAGE_POLARIZABILITY>
111.2539911084279

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E,5E,7S,8S,11E,13E,15S,16S)-8-[(2R,3S,4R)-4-[(2R,4R,5R,6R)-4-{[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[(2S,3S,4S)-4-[(2R,4R,5R,6R)-4-{[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
6.398651673333334

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.947839930976103

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.373987789897503

> <JCHEM_PKA_STRONGEST_BASIC>
-3.034777748935583

> <JCHEM_POLAR_SURFACE_AREA>
269.81999999999994

> <JCHEM_REFRACTIVITY>
266.13780000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E,5E,7S,8S,11E,13E,15S,16S)-8-[(2R,3S,4R)-4-[(2R,4R,5R,6R)-4-{[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-16-[(2S,3S,4S)-4-[(2R,4R,5R,6R)-4-{[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -2.850   3.863   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.333   4.130   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.344   2.951   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.173   3.218   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.207   4.758   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.827   6.167   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.762   7.280   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.262   6.726   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.375   7.791   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.784   7.170   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.324   7.137   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.389   6.024   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.947   4.589   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.913   3.049   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.293   1.640   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.358   0.527   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.858   1.082   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.745   0.017   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.336   0.637   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.796   0.670   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.731   1.783   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.432   0.955   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.463   4.856   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.453   3.677   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.970   3.944   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.927   2.230   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.410   1.962   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.917   1.050   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.250   0.280   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.250  -1.260   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.917  -2.030   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.583  -1.260   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.583   0.280   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.249  -2.030   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.917  -3.570   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.583  -4.340   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      14.584  -2.030   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      14.584  -3.570   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      15.918  -4.340   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      15.918  -5.880   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.584  -6.650   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.250  -5.880   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.250  -4.340   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      11.917  -6.650   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      14.584  -8.190   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      17.251  -6.650   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      12.906   2.230   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      10.990   6.303   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.688   6.852   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.870   1.504   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -0.807   5.578   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -3.840   5.043   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -3.377   2.416   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -3.377   0.876   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -4.710   0.106   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -6.044   0.876   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -6.044   2.416   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -4.710   3.186   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -7.378   3.186   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -7.378   0.106   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -8.712   0.876   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -4.710  -1.434   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -6.044  -2.204   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -6.044  -3.744   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -7.378  -4.514   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -8.712  -3.744   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -8.712  -2.204   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -7.378  -1.434   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0     -10.045  -1.434   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0     -10.045  -4.514   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      -7.378  -6.054   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      -1.860   2.149   0.000  0.00  0.00           O+0
CONECT    1    2   52   53                                                  
CONECT    2    1    3   51                                                  
CONECT    3    2    4   50                                                  
CONECT    4    3    5   21                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   49                                                  
CONECT   13   12   14   23                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20    4   22                                                  
CONECT   22   21                                                            
CONECT   23   13   24   48                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33   47                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   37                                                  
CONECT   31   30   32   35                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   28                                                       
CONECT   34   32                                                            
CONECT   35   31   36                                                       
CONECT   36   35                                                            
CONECT   37   30   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   46                                                  
CONECT   41   40   42   45                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42   38                                                       
CONECT   44   42                                                            
CONECT   45   41                                                            
CONECT   46   40                                                            
CONECT   47   28                                                            
CONECT   48   23                                                            
CONECT   49   12                                                            
CONECT   50    3                                                            
CONECT   51    2                                                            
CONECT   52    1                                                            
CONECT   53    1   54   58   72                                             
CONECT   54   53   55                                                       
CONECT   55   54   56   62                                                  
CONECT   56   55   57   60                                                  
CONECT   57   56   58   59                                                  
CONECT   58   57   53                                                       
CONECT   59   57                                                            
CONECT   60   56   61                                                       
CONECT   61   60                                                            
CONECT   62   55   63                                                       
CONECT   63   62   64   68                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   71                                                  
CONECT   66   65   67   70                                                  
CONECT   67   66   68   69                                                  
CONECT   68   67   63                                                       
CONECT   69   67                                                            
CONECT   70   66                                                            
CONECT   71   65                                                            
CONECT   72   53                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  152    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₄H₈₈O₁₈

Average Mass

1025.2800 Da

Monoisotopic Mass

1024.59707 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@H]1[C@@H](C)O[C@](O)(C[C@H]1O[C@H]1C[C@H](O)[C@H](O)[C@H](C)O1)[C@@H](C)[C@@H](O)[C@H](C)[C@H]1OC(=O)\C=C\C=C\[C@H](C)[C@H](OC(=O)\C=C\C=C\[C@@H]1C)[C@H](C)[C@H](O)[C@@H](C)[C@@]1(O)C[C@@H](O[C@H]2C[C@H](O)[C@H](O)[C@@H](C)O2)[C@H](CC)[C@@H](C)O1

InChI Identifier

InChI=1S/C54H88O18/c1-13-37-33(9)71-53(63,25-41(37)67-45-23-39(55)49(61)35(11)65-45)31(7)47(59)29(5)51-27(3)19-15-17-22-44(58)70-52(28(4)20-16-18-21-43(57)69-51)30(6)48(60)32(8)54(64)26-42(38(14-2)34(10)72-54)68-46-24-40(56)50(62)36(12)66-46/h15-22,27-42,45-52,55-56,59-64H,13-14,23-26H2,1-12H3/b19-15+,20-16+,21-18+,22-17+/t27-,28-,29-,30+,31-,32+,33+,34+,35-,36+,37+,38+,39-,40-,41+,42+,45-,46-,47-,48-,49+,50+,51-,52-,53+,54+/m0/s1

InChI Key

OSERMIPXNLXAPD-VXPOGFQLSA-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 sp. K 5-4	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
O-glycosyl compound
Glycosyl compound
Oxane
Monosaccharide
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Lactone
Hemiacetal
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.59	ALOGPS
logP	6.4	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	11.37	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	269.82 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	266.14 m³·mol⁻¹	ChemAxon
Polarizability	111.25 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

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

162909065

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Elaiophylin (NP0062235)

MOL for NP0062235 ((+)-Elaiophylin)

3D MOL for NP0062235 ((+)-Elaiophylin)

3D SDF for NP0062235 ((+)-Elaiophylin)

3D-SDF for NP0062235 ((+)-Elaiophylin)

PDB for NP0062235 ((+)-Elaiophylin)

3D PDB for NP0062235 ((+)-Elaiophylin)

SMILES for NP0062235 ((+)-Elaiophylin)

INCHI for NP0062235 ((+)-Elaiophylin)

Structure for NP0062235 ((+)-Elaiophylin)

3D Structure for NP0062235 ((+)-Elaiophylin)