NP-MRD: Showing NP-Card for (1r,4s,5s,10r,11r,14s,15s)-5,10-dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]henicosa-6,8,16,19-tetraen-15-yl (6e)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate (NP0200001)

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Record Information

Version

2.0

Created at

2022-09-04 18:44:57 UTC

Updated at

2022-09-04 18:44:57 UTC

NP-MRD ID

NP0200001

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,4s,5s,10r,11r,14s,15s)-5,10-dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]henicosa-6,8,16,19-tetraen-15-yl (6e)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate

Description

CHEMBL503796 belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. (1r,4s,5s,10r,11r,14s,15s)-5,10-dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]henicosa-6,8,16,19-tetraen-15-yl (6e)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate is found in Menisporopsis theobromae. Based on a literature review very few articles have been published on CHEMBL503796.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042220442D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309042220442D          

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    1.1221   -1.0642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1221    0.3647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096    1.0792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1131    1.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6742    1.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5512    2.4381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632    2.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9312    2.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6058    3.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2659    2.5292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4495    3.3335    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8447    3.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0754    2.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3420    3.4694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6182    2.0674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431    2.0550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6863    1.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4906    1.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0517    1.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8085    2.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0042    2.6598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7610    3.4482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0116    0.7918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9993   -0.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3515    1.2867    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1679    0.4823    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5697   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5421    1.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754    0.3465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9993    1.7485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1744    1.7609    0.0000 C   0  0  2  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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 28  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  1  0  0  0
 30 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 28 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 23 43  1  0  0  0  0
 44 43  1  6  0  0  0
 21 44  1  0  0  0  0
 16 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0200001

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CS[C@@]12CC3=COC=C[C@H](OC(=O)C(C)C(O)C(C)C(=O)C(\C)=C\C)[C@H]3N1C(=O)[C@]1(SC)[C@H](O)C3=CC=C[C@H](O)[C@H]3N1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H38N2O9S2/c1-7-15(2)24(35)16(3)25(36)17(4)27(38)42-21-11-12-41-14-18-13-30(43-5)28(39)33-23-19(9-8-10-20(23)34)26(37)31(33,44-6)29(40)32(30)22(18)21/h7-12,14,16-17,20-23,25-26,34,36-37H,13H2,1-6H3/b15-7+/t16?,17?,20-,21-,22-,23-,25?,26+,30+,31+/m0/s1

> <INCHI_KEY>
VFDHVMKCCDEIQX-KBGDTOIJSA-N

> <FORMULA>
C31H38N2O9S2

> <MOLECULAR_WEIGHT>
646.77

> <EXACT_MASS>
646.20187316

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
65.144982160803

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4S,5S,10R,11R,14S,15S)-5,10-dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{14,20}]henicosa-6,8,16,19-tetraen-15-yl (6E)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate

> <JCHEM_LOGP>
2.553593591666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.946988849330562

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.10360229898481

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1198159560030057

> <JCHEM_POLAR_SURFACE_AREA>
153.91

> <JCHEM_REFRACTIVITY>
168.0405

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,5S,10R,11R,14S,15S)-5,10-dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{14,20}]henicosa-6,8,16,19-tetraen-15-yl (6E)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -7.145   3.348   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.605   3.348   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.835   2.015   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.605   0.681   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.295   2.015   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.525   3.348   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.525   0.681   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.295  -0.653   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.985   0.681   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.146   2.212   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.215  -0.653   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.985  -1.987   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.325  -0.653   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.095  -1.987   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.095   0.681   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.325   2.015   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.211   1.899   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.259   3.028   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.029   4.551   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.305   5.321   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.738   4.759   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.998   5.645   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.230   4.721   0.000  0.00  0.00           C+0
HETATM   24  S   UNK     0       4.572   6.223   0.000  0.00  0.00           S+0
HETATM   25  C   UNK     0       3.444   7.270   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.741   5.019   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.238   6.476   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0       6.754   3.859   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       8.294   3.836   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.748   2.364   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.249   2.022   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.297   3.151   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.843   4.622   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.341   4.965   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.887   6.437   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       7.488   1.478   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.465  -0.062   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.256   2.402   0.000  0.00  0.00           C+0
HETATM   39  S   UNK     0       5.913   0.900   0.000  0.00  0.00           S+0
HETATM   40  C   UNK     0       6.663  -0.445   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.745   2.104   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.247   0.647   0.000  0.00  0.00           O+0
HETATM   43  N   UNK     0       3.732   3.264   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       2.192   3.287   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   44                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   44                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26   43                                             
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   38                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29   35                                                  
CONECT   35   34                                                            
CONECT   36   30   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   28   39   41                                             
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   23   44                                                  
CONECT   44   43   21   16                                                  
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₃₈N₂O₉S₂

Average Mass

646.7700 Da

Monoisotopic Mass

646.20187 Da

IUPAC Name

(1R,4S,5S,10R,11R,14S,15S)-5,10-dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0^{3,11}.0^{4,9}.0^{14,20}]henicosa-6,8,16,19-tetraen-15-yl (6E)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CS[C@@]12CC3=COC=C[C@H](OC(=O)C(C)C(O)C(C)C(=O)C(\C)=C\C)[C@H]3N1C(=O)[C@]1(SC)[C@H](O)C3=CC=C[C@H](O)[C@H]3N1C2=O

InChI Identifier

InChI=1S/C31H38N2O9S2/c1-7-15(2)24(35)16(3)25(36)17(4)27(38)42-21-11-12-41-14-18-13-30(43-5)28(39)33-23-19(9-8-10-20(23)34)26(37)31(33,44-6)29(40)32(30)22(18)21/h7-12,14,16-17,20-23,25-26,34,36-37H,13H2,1-6H3/b15-7+/t16?,17?,20-,21-,22-,23-,25?,26+,30+,31+/m0/s1

InChI Key

VFDHVMKCCDEIQX-KBGDTOIJSA-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
Menisporopsis theobromae	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Indole or derivatives
Thiodioxopiperazine
Dioxopiperazine
2,5-dioxopiperazine
Beta-hydroxy acid
Fatty acid ester
N-alkylpiperazine
B'-hydroxy-alpha,beta-unsaturated-ketone
Fatty acyl
Alpha-branched alpha,beta-unsaturated-ketone
Beta-hydroxy ketone
1,4-diazinane
Piperazine
Hydroxy acid
Acryloyl-group
Alpha,beta-unsaturated ketone
Enone
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Carboxylic acid ester
Secondary alcohol
Ketone
Lactam
Azacycle
Oxacycle
Organoheterocyclic compound
Dialkylthioether
Sulfenyl compound
Hemithioaminal
Thioether
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organosulfur compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	2.55	ChemAxon
pKa (Strongest Acidic)	13.1	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	153.91 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	168.04 m³·mol⁻¹	ChemAxon
Polarizability	65.14 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

17219492

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16059793

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,4s,5s,10r,11r,14s,15s)-5,10-dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]henicosa-6,8,16,19-tetraen-15-yl (6e)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate (NP0200001)

MOL for NP0200001 ((1r,4s,5s,10r,11r,14s,15s)-5,10-dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]henicosa-6,8,16,19-tetraen-15-yl (6e)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate)

3D MOL for NP0200001 ((1r,4s,5s,10r,11r,14s,15s)-5,10-dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]henicosa-6,8,16,19-tetraen-15-yl (6e)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate)

3D SDF for NP0200001 ((1r,4s,5s,10r,11r,14s,15s)-5,10-dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]henicosa-6,8,16,19-tetraen-15-yl (6e)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate)

3D-SDF for NP0200001 ((1r,4s,5s,10r,11r,14s,15s)-5,10-dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]henicosa-6,8,16,19-tetraen-15-yl (6e)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate)

PDB for NP0200001 ((1r,4s,5s,10r,11r,14s,15s)-5,10-dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]henicosa-6,8,16,19-tetraen-15-yl (6e)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate)

3D PDB for NP0200001 ((1r,4s,5s,10r,11r,14s,15s)-5,10-dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]henicosa-6,8,16,19-tetraen-15-yl (6e)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate)

SMILES for NP0200001 ((1r,4s,5s,10r,11r,14s,15s)-5,10-dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]henicosa-6,8,16,19-tetraen-15-yl (6e)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate)

INCHI for NP0200001 ((1r,4s,5s,10r,11r,14s,15s)-5,10-dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]henicosa-6,8,16,19-tetraen-15-yl (6e)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate)

Structure for NP0200001 ((1r,4s,5s,10r,11r,14s,15s)-5,10-dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]henicosa-6,8,16,19-tetraen-15-yl (6e)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate)

3D Structure for NP0200001 ((1r,4s,5s,10r,11r,14s,15s)-5,10-dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁴,²⁰]henicosa-6,8,16,19-tetraen-15-yl (6e)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate)