NP-MRD: Showing NP-Card for n-[(3r,7z)-8-[(2e)-but-2-enoyl]-6-[(2e)-5,6-dihydro-1h-pyridin-2-ylidene]-2-oxo-3,4-dihydro-1,5-oxathiocin-3-yl]ethanimidic acid (NP0170100)

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Record Information

Version

2.0

Created at

2022-09-03 06:10:52 UTC

Updated at

2022-09-03 06:10:52 UTC

NP-MRD ID

NP0170100

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(3r,7z)-8-[(2e)-but-2-enoyl]-6-[(2e)-5,6-dihydro-1h-pyridin-2-ylidene]-2-oxo-3,4-dihydro-1,5-oxathiocin-3-yl]ethanimidic acid

Description

Coelimycin P1 belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Coelimycin P1 is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. n-[(3r,7z)-8-[(2e)-but-2-enoyl]-6-[(2e)-5,6-dihydro-1h-pyridin-2-ylidene]-2-oxo-3,4-dihydro-1,5-oxathiocin-3-yl]ethanimidic acid is found in Streptomyces albidoflavus. n-[(3r,7z)-8-[(2e)-but-2-enoyl]-6-[(2e)-5,6-dihydro-1h-pyridin-2-ylidene]-2-oxo-3,4-dihydro-1,5-oxathiocin-3-yl]ethanimidic acid was first documented in 2016 (PMID: 27372741). Based on a literature review a small amount of articles have been published on coelimycin P1 (PMID: 35898901) (PMID: 28451186) (PMID: 28239372) (PMID: 27357227).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 44 45  0  0  0  0  0  0  0  0999 V2000
   -0.5243    6.2945   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0349    4.9907    0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4822    3.8629    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9480    2.5539    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9153    2.5315    1.2594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2932    1.3565   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8289    0.2524    0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6170   -1.2026    0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7341   -1.8690    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6953   -3.3321    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8268   -3.9965    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1158   -3.3131    0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0492   -1.9501    1.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9600   -1.1735    0.5149 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8829   -2.1783    0.1335 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564   -1.6109   -1.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4652   -0.3872   -1.2210 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0425   -0.4716    0.1340 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1030   -1.1654    0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6926   -1.2584    1.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6898   -1.8324   -0.6977 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8517    0.8964   -1.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198    1.6554   -2.0958 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277    1.6179   -0.8999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2005    7.0963    0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653    6.4925    0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513    6.3321   -1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646    4.9300    1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3586    3.9644   -0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448    0.4988    1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7336   -3.8608    0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7771   -5.1054    0.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5184   -3.1580   -0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8345   -3.9102    1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8531   -2.0590    2.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9912   -1.4259    0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1235   -0.2173    0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8632   -1.4793   -2.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3157   -2.4252   -1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3511   -0.4600   -1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007   -1.3569    2.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3641   -0.4049    1.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2684   -2.2210    1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5989   -1.5013   -0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 17 22  1  0
 22 23  2  0
 22 24  1  0
  8  9  2  0
  9 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  2  0
 24  6  1  0
 10  9  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  3 29  1  0
  7 30  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  6
 20 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 14 37  1  0
 13 35  1  0
 13 36  1  0
 12 33  1  0
 12 34  1  0
 11 32  1  0
 10 31  1  0
M  END


  Mrv1652309032208102D          

 24 25  0  0  1  0            999 V2000
    2.0285    5.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160    4.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7910    4.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785    4.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7910    3.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4465    4.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7622    3.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5244    3.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5244    2.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2389    1.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2389    1.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5244    0.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8099    1.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8099    1.8689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2866    3.4221    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6023    4.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2866    4.9465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8700    5.5299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6669    5.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2502    5.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8804    4.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5244    5.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5244    6.0873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7622    4.9465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  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
  9 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  2  0  0  0  0
 19 20  1  4  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  6 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0170100

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C\C(=O)C1=C/C(/SC[C@H](N=C(C)O)C(=O)O\1)=C1\NCCC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N2O4S/c1-3-6-14(21)15-9-16(12-7-4-5-8-18-12)24-10-13(17(22)23-15)19-11(2)20/h3-4,6-7,9,13,18H,5,8,10H2,1-2H3,(H,19,20)/b6-3+,15-9-,16-12+/t13-/m0/s1

> <INCHI_KEY>
RHGMVWUZXGSXCT-IAGKGVPHSA-N

> <FORMULA>
C17H20N2O4S

> <MOLECULAR_WEIGHT>
348.42

> <EXACT_MASS>
348.114378306

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
36.04645007773477

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3R)-8-[(2E)-but-2-enoyl]-2-oxo-6-[(2E)-1,2,5,6-tetrahydropyridin-2-ylidene]-2,3,4,6-tetrahydro-1,5-oxathiocin-3-yl]ethanimidic acid

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
-0.5898553308984472

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.738043577660128

> <JCHEM_PKA_STRONGEST_BASIC>
7.50967514937106

> <JCHEM_POLAR_SURFACE_AREA>
87.99000000000001

> <JCHEM_REFRACTIVITY>
99.16109999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3R)-8-[(2E)-but-2-enoyl]-6-[(2E)-5,6-dihydro-1H-pyridin-2-ylidene]-2-oxo-3,4-dihydro-1,5-oxathiocin-3-yl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       3.787  10.478   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.017   9.144   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.477   9.144   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.707   7.811   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.477   6.477   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.833   7.811   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.423   6.388   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.846   5.799   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.846   4.259   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.179   3.489   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.179   1.949   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.846   1.179   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.512   1.949   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -1.512   3.489   0.000  0.00  0.00           N+0
HETATM   15  S   UNK     0      -4.268   6.388   0.000  0.00  0.00           S+0
HETATM   16  C   UNK     0      -4.858   7.811   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.268   9.234   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -5.357  10.322   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -6.845   9.924   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.934  11.013   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -7.243   8.436   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.846   9.823   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.846  11.363   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.423   9.234   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   24                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15    8   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22    6                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

View in JSmol

Synonyms

Value	Source
N-[(3R)-8-[(2E)-But-2-enoyl]-2-oxo-6-[(2E)-1,2,5,6-tetrahydropyridin-2-ylidene]-2,3,4,6-tetrahydro-1,5-oxathiocin-3-yl]acetamide	ChEBI
N-[(3R,6E,7Z)-8-[(e)-But-2-enoyl]-6-(2,3-dihydro-1H-pyridin-6-ylidene)-2-oxo-3,4-dihydro-1,5-oxathiocin-3-yl]acetamide	ChEBI

Chemical Formula

C₁₇H₂₀N₂O₄S

Average Mass

348.4200 Da

Monoisotopic Mass

348.11438 Da

IUPAC Name

N-[(3R)-8-[(2E)-but-2-enoyl]-2-oxo-6-[(2E)-1,2,5,6-tetrahydropyridin-2-ylidene]-2,3,4,6-tetrahydro-1,5-oxathiocin-3-yl]ethanimidic acid

Traditional Name

N-[(3R)-8-[(2E)-but-2-enoyl]-6-[(2E)-5,6-dihydro-1H-pyridin-2-ylidene]-2-oxo-3,4-dihydro-1,5-oxathiocin-3-yl]ethanimidic acid

CAS Registry Number

Not Available

SMILES

C\C=C\C(=O)C1=C/C(/SC[C@H](N=C(C)O)C(=O)O\1)=C1\NCCC=C1

InChI Identifier

InChI=1S/C17H20N2O4S/c1-3-6-14(21)15-9-16(12-7-4-5-8-18-12)24-10-13(17(22)23-15)19-11(2)20/h3-4,6-7,9,13,18H,5,8,10H2,1-2H3,(H,19,20)/b6-3+,15-9-,16-12+/t13-/m0/s1

InChI Key

RHGMVWUZXGSXCT-IAGKGVPHSA-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 albidoflavus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Alpha-amino acid ester
Hydropyridine
Alpha,beta-unsaturated ketone
Enone
Enol ester
Acryloyl-group
Thioenolether
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Monocarboxylic acid or derivatives
Enamine
Secondary aliphatic amine
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
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	2.35	ALOGPS
logP	-0.59	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	5.74	ChemAxon
pKa (Strongest Basic)	7.51	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	87.99 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	99.16 m³·mol⁻¹	ChemAxon
Polarizability	36.05 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

27475147

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129320460

PDB ID

Not Available

ChEBI ID

142547

Good Scents ID

Not Available

References

General References

Linardi D, She W, Zhang Q, Yu Y, Qian PY, Lam H: Proteomining-Based Elucidation of Natural Product Biosynthetic Pathways in Streptomyces. Front Microbiol. 2022 Jul 11;13:913756. doi: 10.3389/fmicb.2022.913756. eCollection 2022. [PubMed:35898901 ]
Awodi UR, Ronan JL, Masschelein J, de Los Santos ELC, Challis GL: Thioester reduction and aldehyde transamination are universal steps in actinobacterial polyketide alkaloid biosynthesis. Chem Sci. 2017 Jan 1;8(1):411-415. doi: 10.1039/c6sc02803a. Epub 2016 Aug 22. [PubMed:28451186 ]
Ye S, Molloy B, Brana AF, Zabala D, Olano C, Cortes J, Moris F, Salas JA, Mendez C: Identification by Genome Mining of a Type I Polyketide Gene Cluster from Streptomyces argillaceus Involved in the Biosynthesis of Pyridine and Piperidine Alkaloids Argimycins P. Front Microbiol. 2017 Feb 10;8:194. doi: 10.3389/fmicb.2017.00194. eCollection 2017. [PubMed:28239372 ]
Romero-Rodriguez A, Ruiz-Villafan B, Tierrafria VH, Rodriguez-Sanoja R, Sanchez S: Carbon Catabolite Regulation of Secondary Metabolite Formation and Morphological Differentiation in Streptomyces coelicolor. Appl Biochem Biotechnol. 2016 Nov;180(6):1152-1166. doi: 10.1007/s12010-016-2158-9. Epub 2016 Jul 2. [PubMed:27372741 ]
Ordonez-Robles M, Rodriguez-Garcia A, Martin JF: Target genes of the Streptomyces tsukubaensis FkbN regulator include most of the tacrolimus biosynthesis genes, a phosphopantetheinyl transferase and other PKS genes. Appl Microbiol Biotechnol. 2016 Sep;100(18):8091-103. doi: 10.1007/s00253-016-7696-0. Epub 2016 Jun 29. [PubMed:27357227 ]
LOTUS database [Link]

Showing NP-Card for n-[(3r,7z)-8-[(2e)-but-2-enoyl]-6-[(2e)-5,6-dihydro-1h-pyridin-2-ylidene]-2-oxo-3,4-dihydro-1,5-oxathiocin-3-yl]ethanimidic acid (NP0170100)

MOL for NP0170100 (n-[(3r,7z)-8-[(2e)-but-2-enoyl]-6-[(2e)-5,6-dihydro-1h-pyridin-2-ylidene]-2-oxo-3,4-dihydro-1,5-oxathiocin-3-yl]ethanimidic acid)

3D MOL for NP0170100 (n-[(3r,7z)-8-[(2e)-but-2-enoyl]-6-[(2e)-5,6-dihydro-1h-pyridin-2-ylidene]-2-oxo-3,4-dihydro-1,5-oxathiocin-3-yl]ethanimidic acid)

3D SDF for NP0170100 (n-[(3r,7z)-8-[(2e)-but-2-enoyl]-6-[(2e)-5,6-dihydro-1h-pyridin-2-ylidene]-2-oxo-3,4-dihydro-1,5-oxathiocin-3-yl]ethanimidic acid)

3D-SDF for NP0170100 (n-[(3r,7z)-8-[(2e)-but-2-enoyl]-6-[(2e)-5,6-dihydro-1h-pyridin-2-ylidene]-2-oxo-3,4-dihydro-1,5-oxathiocin-3-yl]ethanimidic acid)

PDB for NP0170100 (n-[(3r,7z)-8-[(2e)-but-2-enoyl]-6-[(2e)-5,6-dihydro-1h-pyridin-2-ylidene]-2-oxo-3,4-dihydro-1,5-oxathiocin-3-yl]ethanimidic acid)

3D PDB for NP0170100 (n-[(3r,7z)-8-[(2e)-but-2-enoyl]-6-[(2e)-5,6-dihydro-1h-pyridin-2-ylidene]-2-oxo-3,4-dihydro-1,5-oxathiocin-3-yl]ethanimidic acid)

SMILES for NP0170100 (n-[(3r,7z)-8-[(2e)-but-2-enoyl]-6-[(2e)-5,6-dihydro-1h-pyridin-2-ylidene]-2-oxo-3,4-dihydro-1,5-oxathiocin-3-yl]ethanimidic acid)

INCHI for NP0170100 (n-[(3r,7z)-8-[(2e)-but-2-enoyl]-6-[(2e)-5,6-dihydro-1h-pyridin-2-ylidene]-2-oxo-3,4-dihydro-1,5-oxathiocin-3-yl]ethanimidic acid)

Structure for NP0170100 (n-[(3r,7z)-8-[(2e)-but-2-enoyl]-6-[(2e)-5,6-dihydro-1h-pyridin-2-ylidene]-2-oxo-3,4-dihydro-1,5-oxathiocin-3-yl]ethanimidic acid)

3D Structure for NP0170100 (n-[(3r,7z)-8-[(2e)-but-2-enoyl]-6-[(2e)-5,6-dihydro-1h-pyridin-2-ylidene]-2-oxo-3,4-dihydro-1,5-oxathiocin-3-yl]ethanimidic acid)