NP-MRD: Showing NP-Card for (3e)-3-[(2s)-1-hydroxy-2-[(1s,2s,6r)-2-[(1e)-3-hydroxy-2-[(2r,3r,6s)-6-[(1e,3s)-3-[(2r,3s,5r)-5-[(1s)-1-methoxyethyl]-3-methyloxolan-2-yl]but-1-en-1-yl]-3-methyloxan-2-yl]prop-1-en-1-yl]-6-methylcyclohexyl]propylidene]oxolane-2,4-dione (NP0299807)

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Record Information

Version

2.0

Created at

2022-09-10 11:51:31 UTC

Updated at

2022-09-10 11:51:32 UTC

NP-MRD ID

NP0299807

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3e)-3-[(2s)-1-hydroxy-2-[(1s,2s,6r)-2-[(1e)-3-hydroxy-2-[(2r,3r,6s)-6-[(1e,3s)-3-[(2r,3s,5r)-5-[(1s)-1-methoxyethyl]-3-methyloxolan-2-yl]but-1-en-1-yl]-3-methyloxan-2-yl]prop-1-en-1-yl]-6-methylcyclohexyl]propylidene]oxolane-2,4-dione

Description

Tetronasin belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. (3e)-3-[(2s)-1-hydroxy-2-[(1s,2s,6r)-2-[(1e)-3-hydroxy-2-[(2r,3r,6s)-6-[(1e,3s)-3-[(2r,3s,5r)-5-[(1s)-1-methoxyethyl]-3-methyloxolan-2-yl]but-1-en-1-yl]-3-methyloxan-2-yl]prop-1-en-1-yl]-6-methylcyclohexyl]propylidene]oxolane-2,4-dione is found in Streptomyces longisporoflavus. (3e)-3-[(2s)-1-hydroxy-2-[(1s,2s,6r)-2-[(1e)-3-hydroxy-2-[(2r,3r,6s)-6-[(1e,3s)-3-[(2r,3s,5r)-5-[(1s)-1-methoxyethyl]-3-methyloxolan-2-yl]but-1-en-1-yl]-3-methyloxan-2-yl]prop-1-en-1-yl]-6-methylcyclohexyl]propylidene]oxolane-2,4-dione was first documented in 2004 (PMID: 14998534). Based on a literature review a small amount of articles have been published on Tetronasin (PMID: 32925967) (PMID: 28128950) (PMID: 26854348) (PMID: 23210858).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102213512D          

 43 46  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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 14 65  1  6
 15 66  1  0
 15 67  1  0
 16 68  1  0
 16 69  1  0
 17 70  1  6
 18 71  1  0
 18 72  1  0
 18 73  1  0
 19 74  1  1
 40 95  1  0
 40 96  1  0
 41 97  1  0
 21 75  1  0
 22 76  1  6
 23 77  1  0
 23 78  1  0
 24 79  1  0
 24 80  1  0
 25 81  1  0
 25 82  1  0
 26 83  1  6
 27 84  1  0
 27 85  1  0
 27 86  1  0
 28 87  1  6
 29 88  1  1
 30 89  1  0
 30 90  1  0
 30 91  1  0
 32 92  1  0
 36 93  1  0
 36 94  1  0
M  END


  Mrv1652309102213512D          

 43 46  0  0  1  0            999 V2000
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8109   -6.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -7.4570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0408   -8.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -7.4570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2460   -8.1245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4255   -8.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815   -8.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966   -9.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322  -10.2993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2527  -10.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5882  -11.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1033  -11.8066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4389  -12.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2828  -11.7204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7979  -12.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0226  -12.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5075  -12.9690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1720  -13.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6569  -14.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4774  -14.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8129  -13.5502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6334  -13.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280  -12.8828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6635  -12.1291    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1786  -11.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4840  -12.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9690  -12.7103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8196  -11.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6266  -11.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2397  -11.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7128  -10.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9591   -9.9616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4071  -10.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5866  -10.4885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1335  -13.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6485  -13.8089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473  -10.9667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -6.6724    0.0000 O   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  6  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  2  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  2  0  0  0  0
 20 40  1  0  0  0  0
 40 41  1  0  0  0  0
 19 42  1  0  0  0  0
 14 42  1  0  0  0  0
  9 43  1  0  0  0  0
  5 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0299807

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H](C)[C@H]1C[C@H](C)[C@@H](O1)[C@@H](C)\C=C\[C@@H]1CC[C@@H](C)[C@@H](O1)C(\CO)=C\[C@H]1CCC[C@@H](C)[C@@H]1[C@H](C)C(\O)=C1\C(=O)COC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H54O8/c1-19-9-8-10-25(30(19)23(5)32(38)31-28(37)18-41-35(31)39)16-26(17-36)34-21(3)12-14-27(42-34)13-11-20(2)33-22(4)15-29(43-33)24(6)40-7/h11,13,16,19-25,27,29-30,33-34,36,38H,8-10,12,14-15,17-18H2,1-7H3/b13-11+,26-16+,32-31+/t19-,20+,21-,22+,23+,24+,25-,27-,29-,30-,33+,34-/m1/s1

> <INCHI_KEY>
XZJAKURZQBNKKX-QFQDJZPHSA-N

> <FORMULA>
C35H54O8

> <MOLECULAR_WEIGHT>
602.809

> <EXACT_MASS>
602.381868699

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
68.82129464508182

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-3-[(2S)-1-hydroxy-2-[(1S,2S,6R)-2-[(1E)-3-hydroxy-2-[(2R,3R,6S)-6-[(1E,3S)-3-[(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl]but-1-en-1-yl]-3-methyloxan-2-yl]prop-1-en-1-yl]-6-methylcyclohexyl]propylidene]oxolane-2,4-dione

> <JCHEM_LOGP>
5.656212867999998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.962292564936885

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.838498984446339

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7607875646817535

> <JCHEM_POLAR_SURFACE_AREA>
111.52000000000001

> <JCHEM_REFRACTIVITY>
168.42600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-3-[(2S)-1-hydroxy-2-[(1S,2S,6R)-2-[(1E)-3-hydroxy-2-[(2R,3R,6S)-6-[(1E,3S)-3-[(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl]but-1-en-1-yl]-3-methyloxan-2-yl]prop-1-en-1-yl]-6-methylcyclohexyl]propylidene]oxolane-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.247 -12.455   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.771 -13.920   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.676 -15.166   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.231 -13.920   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.326 -15.166   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.794 -15.005   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.952 -16.573   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.047 -17.818   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.673 -19.225   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.205 -19.386   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.831 -20.793   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.926 -22.039   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.553 -23.446   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.395 -21.878   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.489 -23.124   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.042 -22.963   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.947 -24.209   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.321 -25.616   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.226 -26.862   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.758 -26.701   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.384 -25.294   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.916 -25.133   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.479 -24.048   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.105 -22.641   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.200 -21.395   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.637 -22.480   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.542 -23.726   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.263 -21.073   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.770 -20.753   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -7.914 -21.783   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -6.931 -19.221   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.524 -18.595   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.493 -19.740   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.962 -19.579   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.116 -24.531   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.211 -25.777   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       1.768 -20.471   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       2.755 -12.455   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   43                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   43                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   42                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   42                                                  
CONECT   20   19   21   40                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   22   29                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   38                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33   39                                                  
CONECT   39   38                                                            
CONECT   40   20   41                                                       
CONECT   41   40                                                            
CONECT   42   19   14                                                       
CONECT   43    9    5                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₄O₈

Average Mass

602.8090 Da

Monoisotopic Mass

602.38187 Da

IUPAC Name

(3E)-3-[(2S)-1-hydroxy-2-[(1S,2S,6R)-2-[(1E)-3-hydroxy-2-[(2R,3R,6S)-6-[(1E,3S)-3-[(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl]but-1-en-1-yl]-3-methyloxan-2-yl]prop-1-en-1-yl]-6-methylcyclohexyl]propylidene]oxolane-2,4-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@H](C)[C@H]1C[C@H](C)[C@@H](O1)[C@@H](C)\C=C\[C@@H]1CC[C@@H](C)[C@@H](O1)C(\CO)=C\[C@H]1CCC[C@@H](C)[C@@H]1[C@H](C)C(\O)=C1\C(=O)COC1=O

InChI Identifier

InChI=1S/C35H54O8/c1-19-9-8-10-25(30(19)23(5)32(38)31-28(37)18-41-35(31)39)16-26(17-36)34-21(3)12-14-27(42-34)13-11-20(2)33-22(4)15-29(43-33)24(6)40-7/h11,13,16,19-25,27,29-30,33-34,36,38H,8-10,12,14-15,17-18H2,1-7H3/b13-11+,26-16+,32-31+/t19-,20+,21-,22+,23+,24+,25-,27-,29-,30-,33+,34-/m1/s1

InChI Key

XZJAKURZQBNKKX-QFQDJZPHSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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 longisporoflavus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Terpene lactone
Monocyclic monoterpenoid
Monoterpenoid
3-furanone
Gamma butyrolactone
Oxane
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Carboxylic acid ester
Ketone
Lactone
Cyclic ketone
Carboxylic acid derivative
Dialkyl ether
Enol
Ether
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Alcohol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Primary alcohol
Organooxygen compound
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	5.66	ChemAxon
pKa (Strongest Acidic)	2.84	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	111.52 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	168.43 m³·mol⁻¹	ChemAxon
Polarizability	68.82 Å³	ChemAxon
Number of Rings	4	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

78443522

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54688688

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Little RF, Samborskyy M, Leadlay PF: The biosynthetic pathway to tetromadurin (SF2487/A80577), a polyether tetronate antibiotic. PLoS One. 2020 Sep 14;15(9):e0239054. doi: 10.1371/journal.pone.0239054. eCollection 2020. [PubMed:32925967 ]
Martucci H, Campit SE, Gee SR, Bray WM, Gokey T, Cada AK, Yen TY, Minoura K, Guliaev AB, Lokey RS, Amagata T: Naphthablins B and C, Meroterpenoids Identified from the Marine Sediment-Derived Streptomyces sp. CP26-58 Using HeLa Cell-Based Cytological Profiling. J Nat Prod. 2017 Mar 24;80(3):684-691. doi: 10.1021/acs.jnatprod.6b00996. Epub 2017 Jan 27. [PubMed:28128950 ]
Nilsson O, Myrenas M, Agren J: Transferable genes putatively conferring elevated minimum inhibitory concentrations of narasin in Enterococcus faecium from Swedish broilers. Vet Microbiol. 2016 Feb 29;184:80-3. doi: 10.1016/j.vetmic.2016.01.012. Epub 2016 Jan 18. [PubMed:26854348 ]
Newbold CJ, Wallace RJ, Walker-Bax ND: Potentiation by metal ions of the efficacy of the ionophores, monensin and tetronasin, towards four species of ruminal bacteria. FEMS Microbiol Lett. 2013 Jan;338(2):161-7. doi: 10.1111/1574-6968.12044. Epub 2012 Dec 4. [PubMed:23210858 ]
Fonseca T, Lopes NP, Gates PJ, Staunton J: Fragmentation studies on tetronasin by accurate-mass electrospray tandem mass spectrometry. J Am Soc Mass Spectrom. 2004 Mar;15(3):325-35. doi: 10.1016/j.jasms.2003.10.020. [PubMed:14998534 ]
LOTUS database [Link]

Showing NP-Card for (3e)-3-[(2s)-1-hydroxy-2-[(1s,2s,6r)-2-[(1e)-3-hydroxy-2-[(2r,3r,6s)-6-[(1e,3s)-3-[(2r,3s,5r)-5-[(1s)-1-methoxyethyl]-3-methyloxolan-2-yl]but-1-en-1-yl]-3-methyloxan-2-yl]prop-1-en-1-yl]-6-methylcyclohexyl]propylidene]oxolane-2,4-dione (NP0299807)

MOL for NP0299807 ((3e)-3-[(2s)-1-hydroxy-2-[(1s,2s,6r)-2-[(1e)-3-hydroxy-2-[(2r,3r,6s)-6-[(1e,3s)-3-[(2r,3s,5r)-5-[(1s)-1-methoxyethyl]-3-methyloxolan-2-yl]but-1-en-1-yl]-3-methyloxan-2-yl]prop-1-en-1-yl]-6-methylcyclohexyl]propylidene]oxolane-2,4-dione)

3D MOL for NP0299807 ((3e)-3-[(2s)-1-hydroxy-2-[(1s,2s,6r)-2-[(1e)-3-hydroxy-2-[(2r,3r,6s)-6-[(1e,3s)-3-[(2r,3s,5r)-5-[(1s)-1-methoxyethyl]-3-methyloxolan-2-yl]but-1-en-1-yl]-3-methyloxan-2-yl]prop-1-en-1-yl]-6-methylcyclohexyl]propylidene]oxolane-2,4-dione)

3D SDF for NP0299807 ((3e)-3-[(2s)-1-hydroxy-2-[(1s,2s,6r)-2-[(1e)-3-hydroxy-2-[(2r,3r,6s)-6-[(1e,3s)-3-[(2r,3s,5r)-5-[(1s)-1-methoxyethyl]-3-methyloxolan-2-yl]but-1-en-1-yl]-3-methyloxan-2-yl]prop-1-en-1-yl]-6-methylcyclohexyl]propylidene]oxolane-2,4-dione)

3D-SDF for NP0299807 ((3e)-3-[(2s)-1-hydroxy-2-[(1s,2s,6r)-2-[(1e)-3-hydroxy-2-[(2r,3r,6s)-6-[(1e,3s)-3-[(2r,3s,5r)-5-[(1s)-1-methoxyethyl]-3-methyloxolan-2-yl]but-1-en-1-yl]-3-methyloxan-2-yl]prop-1-en-1-yl]-6-methylcyclohexyl]propylidene]oxolane-2,4-dione)

PDB for NP0299807 ((3e)-3-[(2s)-1-hydroxy-2-[(1s,2s,6r)-2-[(1e)-3-hydroxy-2-[(2r,3r,6s)-6-[(1e,3s)-3-[(2r,3s,5r)-5-[(1s)-1-methoxyethyl]-3-methyloxolan-2-yl]but-1-en-1-yl]-3-methyloxan-2-yl]prop-1-en-1-yl]-6-methylcyclohexyl]propylidene]oxolane-2,4-dione)

3D PDB for NP0299807 ((3e)-3-[(2s)-1-hydroxy-2-[(1s,2s,6r)-2-[(1e)-3-hydroxy-2-[(2r,3r,6s)-6-[(1e,3s)-3-[(2r,3s,5r)-5-[(1s)-1-methoxyethyl]-3-methyloxolan-2-yl]but-1-en-1-yl]-3-methyloxan-2-yl]prop-1-en-1-yl]-6-methylcyclohexyl]propylidene]oxolane-2,4-dione)

SMILES for NP0299807 ((3e)-3-[(2s)-1-hydroxy-2-[(1s,2s,6r)-2-[(1e)-3-hydroxy-2-[(2r,3r,6s)-6-[(1e,3s)-3-[(2r,3s,5r)-5-[(1s)-1-methoxyethyl]-3-methyloxolan-2-yl]but-1-en-1-yl]-3-methyloxan-2-yl]prop-1-en-1-yl]-6-methylcyclohexyl]propylidene]oxolane-2,4-dione)

INCHI for NP0299807 ((3e)-3-[(2s)-1-hydroxy-2-[(1s,2s,6r)-2-[(1e)-3-hydroxy-2-[(2r,3r,6s)-6-[(1e,3s)-3-[(2r,3s,5r)-5-[(1s)-1-methoxyethyl]-3-methyloxolan-2-yl]but-1-en-1-yl]-3-methyloxan-2-yl]prop-1-en-1-yl]-6-methylcyclohexyl]propylidene]oxolane-2,4-dione)

Structure for NP0299807 ((3e)-3-[(2s)-1-hydroxy-2-[(1s,2s,6r)-2-[(1e)-3-hydroxy-2-[(2r,3r,6s)-6-[(1e,3s)-3-[(2r,3s,5r)-5-[(1s)-1-methoxyethyl]-3-methyloxolan-2-yl]but-1-en-1-yl]-3-methyloxan-2-yl]prop-1-en-1-yl]-6-methylcyclohexyl]propylidene]oxolane-2,4-dione)

3D Structure for NP0299807 ((3e)-3-[(2s)-1-hydroxy-2-[(1s,2s,6r)-2-[(1e)-3-hydroxy-2-[(2r,3r,6s)-6-[(1e,3s)-3-[(2r,3s,5r)-5-[(1s)-1-methoxyethyl]-3-methyloxolan-2-yl]but-1-en-1-yl]-3-methyloxan-2-yl]prop-1-en-1-yl]-6-methylcyclohexyl]propylidene]oxolane-2,4-dione)