NP-MRD: Showing NP-Card for 10-[(3-chloro-4-hydroxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[1-(3-phenyloxiran-2-yl)ethyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione (NP0328149)

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Record Information

Version

2.0

Created at

2022-09-12 11:21:45 UTC

Updated at

2022-09-12 11:21:45 UTC

NP-MRD ID

NP0328149

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-[(3-chloro-4-hydroxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[1-(3-phenyloxiran-2-yl)ethyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione

Description

10-[(3-Chloro-4-hydroxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[1-(3-phenyloxiran-2-yl)ethyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. 10-[(3-Chloro-4-hydroxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[1-(3-phenyloxiran-2-yl)ethyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191522482D          

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M  END

     RDKit          3D

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M  END


  Mrv1533004191522482D          

 45 48  0  0  0  0            999 V2000
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    5.4138    0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283    0.2382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -0.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -0.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   -0.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -0.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572    0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427    0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427    1.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572    1.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572    2.7132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717    1.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862    1.8882    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2717    0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   -1.8243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -2.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -3.0618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -1.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -2.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -1.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -0.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    0.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -2.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.9513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.9513    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  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  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 17 24  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 26  1  4  0  0  0
 28 29  2  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
  5 33  1  0  0  0  0
 33 34  2  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0328149

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC1OC(=O)C(C)CNC(=O)C(CC2=CC=C(O)C(Cl)=C2)NC(=O)C=CCC(OC1=O)C(C)C1OC1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H41ClN2O8/c1-19(2)15-28-34(42)43-27(21(4)30-31(45-30)23-9-6-5-7-10-23)11-8-12-29(39)37-25(17-22-13-14-26(38)24(35)16-22)32(40)36-18-20(3)33(41)44-28/h5-10,12-14,16,19-21,25,27-28,30-31,38H,11,15,17-18H2,1-4H3,(H,36,40)(H,37,39)

> <INCHI_KEY>
JPWBUGOVDPESSU-UHFFFAOYSA-N

> <FORMULA>
C34H41ClN2O8

> <MOLECULAR_WEIGHT>
641.16

> <EXACT_MASS>
640.255144

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
67.04078485231453

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-[(3-chloro-4-hydroxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[1-(3-phenyloxiran-2-yl)ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
5.358254897333334

> <ALOGPS_LOGS>
-5.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.735635171948669

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.939007442564501

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4689315984647838

> <JCHEM_POLAR_SURFACE_AREA>
143.56

> <JCHEM_REFRACTIVITY>
167.78259999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-[(3-chloro-4-hydroxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[1-(3-phenyloxiran-2-yl)ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       7.438   4.295   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.105   3.525   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.771   4.295   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.105   1.985   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.438   1.215   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.438   2.755   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.772   3.525   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.772   5.065   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.106   2.755   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.439   3.525   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.106   1.215   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      11.439   0.445   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      11.439  -1.095   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      10.106  -1.865   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      12.773  -1.865   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.107  -1.095   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.107   0.445   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.773   1.215   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.773   2.755   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.107   3.525   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      14.107   5.065   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      15.440   2.755   0.000  0.00  0.00           C+0
HETATM   23 Cl   UNK     0      16.774   3.525   0.000  0.00  0.00          Cl+0
HETATM   24  C   UNK     0      15.440   1.215   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      12.773  -3.405   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      11.439  -4.175   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      11.439  -5.715   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.106  -3.405   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.772  -4.175   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.438  -3.405   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.438  -1.865   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.105  -1.095   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.105   0.445   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.771   1.215   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.105  -2.635   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.771  -1.865   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.105  -4.175   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.875  -5.509   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.335  -5.509   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.001  -6.279   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.001  -7.819   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.667  -8.589   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.334  -7.819   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.334  -6.279   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.667  -5.509   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   33                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   25                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   17                                                       
CONECT   25   15   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   35                                                  
CONECT   32   31   33                                                       
CONECT   33   32    5   34                                                  
CONECT   34   33                                                            
CONECT   35   31   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37   39                                                       
CONECT   39   38   37   40                                                  
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   40                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₁ClN₂O₈

Average Mass

641.1600 Da

Monoisotopic Mass

640.25514 Da

IUPAC Name

10-[(3-chloro-4-hydroxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[1-(3-phenyloxiran-2-yl)ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone

Traditional Name

10-[(3-chloro-4-hydroxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[1-(3-phenyloxiran-2-yl)ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone

CAS Registry Number

Not Available

SMILES

CC(C)CC1OC(=O)C(C)CNC(=O)C(CC2=CC=C(O)C(Cl)=C2)NC(=O)C=CCC(OC1=O)C(C)C1OC1C1=CC=CC=C1

InChI Identifier

InChI=1S/C34H41ClN2O8/c1-19(2)15-28-34(42)43-27(21(4)30-31(45-30)23-9-6-5-7-10-23)11-8-12-29(39)37-25(17-22-13-14-26(38)24(35)16-22)32(40)36-18-20(3)33(41)44-28/h5-10,12-14,16,19-21,25,27-28,30-31,38H,11,15,17-18H2,1-4H3,(H,36,40)(H,37,39)

InChI Key

JPWBUGOVDPESSU-UHFFFAOYSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Cyclic hybrid peptide
Macrolactam
Macrolide
Alpha-amino acid or derivatives
2-halophenol
2-chlorophenol
Chlorobenzene
Halobenzene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aryl halide
Dicarboxylic acid or derivatives
Aryl chloride
Benzenoid
Monocyclic benzene moiety
Secondary carboxylic acid amide
Carboxylic acid ester
Carboxamide group
Lactam
Lactone
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Dialkyl ether
Ether
Oxirane
Oxacycle
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organohalogen compound
Organochloride
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	4.23	ALOGPS
logP	5.36	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	7.94	ChemAxon
pKa (Strongest Basic)	-0.47	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	143.56 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	167.78 m³·mol⁻¹	ChemAxon
Polarizability	67.04 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

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

73836067

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10-[(3-chloro-4-hydroxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[1-(3-phenyloxiran-2-yl)ethyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione (NP0328149)

MOL for NP0328149 (10-[(3-chloro-4-hydroxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[1-(3-phenyloxiran-2-yl)ethyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

3D MOL for NP0328149 (10-[(3-chloro-4-hydroxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[1-(3-phenyloxiran-2-yl)ethyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

3D SDF for NP0328149 (10-[(3-chloro-4-hydroxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[1-(3-phenyloxiran-2-yl)ethyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

3D-SDF for NP0328149 (10-[(3-chloro-4-hydroxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[1-(3-phenyloxiran-2-yl)ethyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

PDB for NP0328149 (10-[(3-chloro-4-hydroxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[1-(3-phenyloxiran-2-yl)ethyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

3D PDB for NP0328149 (10-[(3-chloro-4-hydroxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[1-(3-phenyloxiran-2-yl)ethyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

SMILES for NP0328149 (10-[(3-chloro-4-hydroxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[1-(3-phenyloxiran-2-yl)ethyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

INCHI for NP0328149 (10-[(3-chloro-4-hydroxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[1-(3-phenyloxiran-2-yl)ethyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

Structure for NP0328149 (10-[(3-chloro-4-hydroxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[1-(3-phenyloxiran-2-yl)ethyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

3D Structure for NP0328149 (10-[(3-chloro-4-hydroxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[1-(3-phenyloxiran-2-yl)ethyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)