NP-MRD: Showing NP-Card for (3s,6r,10r,13e,16s)-10-[(3,5-dichloro-4-hydroxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(2r,3e)-4-phenylbut-3-en-2-yl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione (NP0188952)

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Record Information

Version

2.0

Created at

2022-09-04 05:21:57 UTC

Updated at

2022-09-04 05:21:57 UTC

NP-MRD ID

NP0188952

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,6r,10r,13e,16s)-10-[(3,5-dichloro-4-hydroxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(2r,3e)-4-phenylbut-3-en-2-yl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione

Description

Cryptophycin-45 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,10r,13e,16s)-10-[(3,5-dichloro-4-hydroxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(2r,3e)-4-phenylbut-3-en-2-yl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione was first documented in 1997 (PMID: 9090872). Based on a literature review very few articles have been published on Cryptophycin-45.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042207212D          

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M  END

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M  END


  Mrv1652309042207212D          

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    3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  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  6  0  0  0
  9 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  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
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 17 25  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  4  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
 32 43  1  0  0  0  0
 43 44  1  0  0  0  0
  5 44  1  0  0  0  0
 44 45  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0188952

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@@H]1OC(=O)[C@H](C)CN=C(O)[C@@H](CC2=CC(Cl)=C(O)C(Cl)=C2)N=C(O)\C=C\C[C@H](OC1=O)[C@H](C)\C=C\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H40Cl2N2O7/c1-20(2)15-29-34(43)44-28(21(3)13-14-23-9-6-5-7-10-23)11-8-12-30(39)38-27(32(41)37-19-22(4)33(42)45-29)18-24-16-25(35)31(40)26(36)17-24/h5-10,12-14,16-17,20-22,27-29,40H,11,15,18-19H2,1-4H3,(H,37,41)(H,38,39)/b12-8+,14-13+/t21-,22-,27-,28+,29+/m1/s1

> <INCHI_KEY>
ISTUVLRTAHDXQL-DQHTXJPTSA-N

> <FORMULA>
C34H40Cl2N2O7

> <MOLECULAR_WEIGHT>
659.6

> <EXACT_MASS>
658.221257

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
70.3283740235884

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6R,10R,13E,16S)-10-[(3,5-dichloro-4-hydroxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(2R,3E)-4-phenylbut-3-en-2-yl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione

> <JCHEM_LOGP>
5.163162190971874

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.233877973157676

> <JCHEM_PKA_STRONGEST_ACIDIC>
-7.801729960478796

> <JCHEM_PKA_STRONGEST_BASIC>
14.137814292804979

> <JCHEM_POLAR_SURFACE_AREA>
138.01

> <JCHEM_REFRACTIVITY>
175.47930000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6R,10R,13E,16S)-10-[(3,5-dichloro-4-hydroxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(2R,3E)-4-phenylbut-3-en-2-yl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione

> <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      10.669  16.940   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  17.710   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  19.250   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  16.940   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.336  16.170   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      10.669  15.400   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      12.003  16.170   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       9.336  11.550   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.668  11.550   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   20 Cl   UNK     0      12.003   3.850   0.000  0.00  0.00          Cl+0
HETATM   21  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   24 Cl   UNK     0       6.668   3.850   0.000  0.00  0.00          Cl+0
HETATM   25  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       6.668   8.470   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001  14.630   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001  16.170   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335  16.940   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335  18.480   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.001  19.250   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.001  20.790   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.335  21.560   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.668  20.790   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.668  19.250   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.335  15.400   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.668  16.170   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.668  17.710   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   44                                                  
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   26                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   25                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   17                                                       
CONECT   26   15   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   43                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   37                                                       
CONECT   43   32   44                                                       
CONECT   44   43    5   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₀Cl₂N₂O₇

Average Mass

659.6000 Da

Monoisotopic Mass

658.22126 Da

IUPAC Name

(3S,6R,10R,13E,16S)-10-[(3,5-dichloro-4-hydroxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(2R,3E)-4-phenylbut-3-en-2-yl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione

Traditional Name

(3S,6R,10R,13E,16S)-10-[(3,5-dichloro-4-hydroxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(2R,3E)-4-phenylbut-3-en-2-yl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione

CAS Registry Number

Not Available

SMILES

CC(C)C[C@@H]1OC(=O)[C@H](C)CN=C(O)[C@@H](CC2=CC(Cl)=C(O)C(Cl)=C2)N=C(O)\C=C\C[C@H](OC1=O)[C@H](C)\C=C\C1=CC=CC=C1

InChI Identifier

InChI=1S/C34H40Cl2N2O7/c1-20(2)15-29-34(43)44-28(21(3)13-14-23-9-6-5-7-10-23)11-8-12-30(39)38-27(32(41)37-19-22(4)33(42)45-29)18-24-16-25(35)31(40)26(36)17-24/h5-10,12-14,16-17,20-22,27-29,40H,11,15,18-19H2,1-4H3,(H,37,41)(H,38,39)/b12-8+,14-13+/t21-,22-,27-,28+,29+/m1/s1

InChI Key

ISTUVLRTAHDXQL-DQHTXJPTSA-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
1,3-dichlorobenzene
2-halophenol
2-chlorophenol
Styrene
Chlorobenzene
Halobenzene
Phenol
Aryl chloride
Benzenoid
Aryl halide
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Lactone
Lactam
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Oxacycle
Hydrocarbon derivative
Organic nitrogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organohalogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
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	5.16	ChemAxon
pKa (Strongest Acidic)	-7.8	ChemAxon
pKa (Strongest Basic)	14.14	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	138.01 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	175.48 m³·mol⁻¹	ChemAxon
Polarizability	70.33 Å³	ChemAxon
Number of Rings	3	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

8922239

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10746911

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Subbaraju GV, Golakoti T, Patterson GM, Moore RE: Three new cryptophycins from Nostoc sp. GSV 224. J Nat Prod. 1997 Mar;60(3):302-5. doi: 10.1021/np960700a. [PubMed:9090872 ]
LOTUS database [Link]

Showing NP-Card for (3s,6r,10r,13e,16s)-10-[(3,5-dichloro-4-hydroxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(2r,3e)-4-phenylbut-3-en-2-yl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione (NP0188952)

MOL for NP0188952 ((3s,6r,10r,13e,16s)-10-[(3,5-dichloro-4-hydroxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(2r,3e)-4-phenylbut-3-en-2-yl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

3D MOL for NP0188952 ((3s,6r,10r,13e,16s)-10-[(3,5-dichloro-4-hydroxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(2r,3e)-4-phenylbut-3-en-2-yl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

3D SDF for NP0188952 ((3s,6r,10r,13e,16s)-10-[(3,5-dichloro-4-hydroxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(2r,3e)-4-phenylbut-3-en-2-yl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

3D-SDF for NP0188952 ((3s,6r,10r,13e,16s)-10-[(3,5-dichloro-4-hydroxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(2r,3e)-4-phenylbut-3-en-2-yl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

PDB for NP0188952 ((3s,6r,10r,13e,16s)-10-[(3,5-dichloro-4-hydroxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(2r,3e)-4-phenylbut-3-en-2-yl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

3D PDB for NP0188952 ((3s,6r,10r,13e,16s)-10-[(3,5-dichloro-4-hydroxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(2r,3e)-4-phenylbut-3-en-2-yl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

SMILES for NP0188952 ((3s,6r,10r,13e,16s)-10-[(3,5-dichloro-4-hydroxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(2r,3e)-4-phenylbut-3-en-2-yl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

INCHI for NP0188952 ((3s,6r,10r,13e,16s)-10-[(3,5-dichloro-4-hydroxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(2r,3e)-4-phenylbut-3-en-2-yl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

Structure for NP0188952 ((3s,6r,10r,13e,16s)-10-[(3,5-dichloro-4-hydroxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(2r,3e)-4-phenylbut-3-en-2-yl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)

3D Structure for NP0188952 ((3s,6r,10r,13e,16s)-10-[(3,5-dichloro-4-hydroxyphenyl)methyl]-9,12-dihydroxy-6-methyl-3-(2-methylpropyl)-16-[(2r,3e)-4-phenylbut-3-en-2-yl]-1,4-dioxa-8,11-diazacyclohexadeca-8,11,13-triene-2,5-dione)