NP-MRD: Showing NP-Card for (3s,6r,10s,13z,16s)-10-[(3-chloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(1r)-1-[(2r,3r)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione (NP0245949)

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Record Information

Version

2.0

Created at

2022-09-07 07:13:23 UTC

Updated at

2022-09-07 07:13:23 UTC

NP-MRD ID

NP0245949

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Cryptophycin 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. (3s,6r,10s,13z,16s)-10-[(3-chloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(1r)-1-[(2r,3r)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione was first documented in 2021 (PMID: 34461087). Based on a literature review a small amount of articles have been published on cryptophycin (PMID: 35594923) (PMID: 35385651) (PMID: 35163569) (PMID: 34803938).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072209132D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309072209132D          

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    6.7322    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    4.4270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8743    4.0145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    4.4270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0164    4.0145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3020    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.1895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    6.4895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3020    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    6.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    6.9020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1599    7.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    5.6645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322    6.4895    0.0000 Cl  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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  4  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  6  0  0  0
 18 16  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 41 40  1  4  0  0  0
 41 42  2  0  0  0  0
  8 42  1  0  0  0  0
 42 43  1  0  0  0  0
  6 44  1  0  0  0  0
 44 45  2  0  0  0  0
  3 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0245949

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C[C@@H]2N=C(O)\C=C/C[C@H](OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CN=C2O)[C@@H](C)[C@H]2O[C@@H]2C2=CC=CC=C2)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C35H43ClN2O8/c1-20(2)16-29-35(42)44-27(22(4)31-32(46-31)24-10-7-6-8-11-24)12-9-13-30(39)38-26(33(40)37-19-21(3)34(41)45-29)18-23-14-15-28(43-5)25(36)17-23/h6-11,13-15,17,20-22,26-27,29,31-32H,12,16,18-19H2,1-5H3,(H,37,40)(H,38,39)/b13-9-/t21-,22-,26+,27+,29+,31-,32-/m1/s1

> <INCHI_KEY>
PSNOPSMXOBPNNV-HHZXTMCASA-N

> <FORMULA>
C35H43ClN2O8

> <MOLECULAR_WEIGHT>
655.19

> <EXACT_MASS>
654.2707941

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
69.64965436250009

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6R,10S,13Z,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(1R)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione

> <JCHEM_LOGP>
3.8044778330296753

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.38505960278407

> <JCHEM_PKA_STRONGEST_ACIDIC>
-7.7326959160523705

> <JCHEM_PKA_STRONGEST_BASIC>
14.437411968421262

> <JCHEM_POLAR_SURFACE_AREA>
139.54000000000002

> <JCHEM_REFRACTIVITY>
173.30830000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6R,10S,13Z,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(1R)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      15.234  12.114   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      15.234  10.574   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      13.900   9.804   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.900   8.264   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.567   7.494   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.233   8.264   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.899   7.494   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.566   8.264   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       7.232   7.494   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       7.232   5.954   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.566   5.184   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.898   5.184   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.565   5.954   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.565   7.494   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.231   8.264   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.897   7.494   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.564   8.264   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.897   5.954   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.127   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.206   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.206   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.540   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.874   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.874   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.540   4.620   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.231   9.804   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.897  10.574   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.564   9.804   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.897  12.114   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.564  12.884   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.770  12.114   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.770  10.574   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.104  12.884   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.231  12.884   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.565  12.114   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.565  10.574   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.898  12.884   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.898  14.424   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.232  12.114   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       7.232  10.574   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       8.566   9.804   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.899  10.574   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      11.233   9.804   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.567  10.574   0.000  0.00  0.00           C+0
HETATM   46 Cl   UNK     0      12.567  12.114   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   45                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   44                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   42                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   27                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18   20                                                       
CONECT   20   19   18   21                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   15   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   30   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41    8   43                                                  
CONECT   43   42                                                            
CONECT   44    6   45                                                       
CONECT   45   44    3   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₃ClN₂O₈

Average Mass

655.1900 Da

Monoisotopic Mass

654.27079 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C[C@@H]2N=C(O)\C=C/C[C@H](OC(=O)[C@H](CC(C)C)OC(=O)[C@H](C)CN=C2O)[C@@H](C)[C@H]2O[C@@H]2C2=CC=CC=C2)C=C1Cl

InChI Identifier

InChI=1S/C35H43ClN2O8/c1-20(2)16-29-35(42)44-27(22(4)31-32(46-31)24-10-7-6-8-11-24)12-9-13-30(39)38-26(33(40)37-19-21(3)34(41)45-29)18-23-14-15-28(43-5)25(36)17-23/h6-11,13-15,17,20-22,26-27,29,31-32H,12,16,18-19H2,1-5H3,(H,37,40)(H,38,39)/b13-9-/t21-,22-,26+,27+,29+,31-,32-/m1/s1

InChI Key

PSNOPSMXOBPNNV-HHZXTMCASA-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
Macrolide
Macrolactam
Alpha-amino acid or derivatives
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Halobenzene
Chlorobenzene
Alkyl aryl ether
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Aryl halide
Aryl chloride
Secondary carboxylic acid amide
Lactone
Lactam
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Carbonyl group
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	3.8	ChemAxon
pKa (Strongest Acidic)	-7.7	ChemAxon
pKa (Strongest Basic)	14.44	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	139.54 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	173.31 m³·mol⁻¹	ChemAxon
Polarizability	69.65 Å³	ChemAxon
Number of Rings	4	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

C00033733

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cryptophycin

METLIN ID

Not Available

PubChem Compound

101667682

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Bai R, Smith AB 3rd, Pettit GR, Hamel E: The interaction of spongistatin 1 with tubulin. Arch Biochem Biophys. 2022 Sep 30;727:109296. doi: 10.1016/j.abb.2022.109296. Epub 2022 May 17. [PubMed:35594923 ]
Eren E, Watts NR, Sackett DL, Wingfield PT: Conformational changes in tubulin upon binding cryptophycin-52 reveal its mechanism of action. J Biol Chem. 2021 Oct;297(4):101138. doi: 10.1016/j.jbc.2021.101138. Epub 2021 Aug 28. [PubMed:34461087 ]
Xiong P, Hemming M, Ivlev SI, Meggers E: Electrochemical Enantioselective Nucleophilic alpha-C(sp(3))-H Alkenylation of 2-Acyl Imidazoles. J Am Chem Soc. 2022 Apr 20;144(15):6964-6971. doi: 10.1021/jacs.2c01686. Epub 2022 Apr 6. [PubMed:35385651 ]
Pestana-Nobles R, Aranguren-Diaz Y, Machado-Sierra E, Yosa J, Galan-Freyle NJ, Sepulveda-Montano LX, Kuroda DG, Pacheco-Londono LC: Docking and Molecular Dynamic of Microalgae Compounds as Potential Inhibitors of Beta-Lactamase. Int J Mol Sci. 2022 Jan 31;23(3):1630. doi: 10.3390/ijms23031630. [PubMed:35163569 ]
Popin RV, Alvarenga DO, Castelo-Branco R, Fewer DP, Sivonen K: Mining of Cyanobacterial Genomes Indicates Natural Product Biosynthetic Gene Clusters Located in Conjugative Plasmids. Front Microbiol. 2021 Nov 4;12:684565. doi: 10.3389/fmicb.2021.684565. eCollection 2021. [PubMed:34803938 ]
LOTUS database [Link]

Showing NP-Card for (3s,6r,10s,13z,16s)-10-[(3-chloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(1r)-1-[(2r,3r)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione (NP0245949)

MOL for NP0245949 ((3s,6r,10s,13z,16s)-10-[(3-chloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(1r)-1-[(2r,3r)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

3D MOL for NP0245949 ((3s,6r,10s,13z,16s)-10-[(3-chloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(1r)-1-[(2r,3r)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

3D SDF for NP0245949 ((3s,6r,10s,13z,16s)-10-[(3-chloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(1r)-1-[(2r,3r)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

3D-SDF for NP0245949 ((3s,6r,10s,13z,16s)-10-[(3-chloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(1r)-1-[(2r,3r)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

PDB for NP0245949 ((3s,6r,10s,13z,16s)-10-[(3-chloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(1r)-1-[(2r,3r)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

3D PDB for NP0245949 ((3s,6r,10s,13z,16s)-10-[(3-chloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(1r)-1-[(2r,3r)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

SMILES for NP0245949 ((3s,6r,10s,13z,16s)-10-[(3-chloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(1r)-1-[(2r,3r)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

INCHI for NP0245949 ((3s,6r,10s,13z,16s)-10-[(3-chloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(1r)-1-[(2r,3r)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

Structure for NP0245949 ((3s,6r,10s,13z,16s)-10-[(3-chloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(1r)-1-[(2r,3r)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

3D Structure for NP0245949 ((3s,6r,10s,13z,16s)-10-[(3-chloro-4-methoxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(1r)-1-[(2r,3r)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)