NP-MRD: Showing NP-Card for (3s,6s,9s,16r,21ar)-3-[(2s)-butan-2-yl]-1,10-dihydroxy-6-isopropyl-5,8,9-trimethyl-16-(2-methylpropyl)-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone (NP0202157)

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Record Information

Version

2.0

Created at

2022-09-04 21:19:48 UTC

Updated at

2022-09-04 21:19:48 UTC

NP-MRD ID

NP0202157

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,6s,9s,16r,21ar)-3-[(2s)-butan-2-yl]-1,10-dihydroxy-6-isopropyl-5,8,9-trimethyl-16-(2-methylpropyl)-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone

Description

Destruxin B belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. (3s,6s,9s,16r,21ar)-3-[(2s)-butan-2-yl]-1,10-dihydroxy-6-isopropyl-5,8,9-trimethyl-16-(2-methylpropyl)-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone is found in Alternaria brassicae, Ophiosphaerella herpotricha and Trichothecium roseum. (3s,6s,9s,16r,21ar)-3-[(2s)-butan-2-yl]-1,10-dihydroxy-6-isopropyl-5,8,9-trimethyl-16-(2-methylpropyl)-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone was first documented in 2013 (PMID: 24521644). Based on a literature review a significant number of articles have been published on Destruxin B (PMID: 35696114) (PMID: 30257507) (PMID: 27490097) (PMID: 27373660) (PMID: 26366754) (PMID: 26005897).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042223192D          

 42 43  0  0  1  0            999 V2000
    1.0556   -2.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5103    0.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493    1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388    1.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  5  3  1  6  0  0  0
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  9 10  1  0  0  0  0
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  9 13  1  1  0  0  0
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  5 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309042223192D          

 42 43  0  0  1  0            999 V2000
    1.0556   -2.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8634   -2.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125   -1.8052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2203   -1.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1539   -1.0218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3461   -0.8540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -0.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6534    0.5261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3098    0.3993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5103    0.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493    1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388    1.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776    1.2071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976    1.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8710    0.7039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9273    1.9441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6857    2.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818    2.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3194    2.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6403    3.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7350    1.7764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842    2.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0256    3.1755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0920    2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6411    2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4489    2.6722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7075    1.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5153    1.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1583    1.2731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3506    1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4169    0.4897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2247    0.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8678   -0.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1264   -0.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0600    0.0418    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3186   -0.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8735   -1.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694   -1.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108   -0.5739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2596   -1.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031   -0.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4445    0.3773    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
  3  4  1  1  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  4  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
  5 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0202157

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@@H]1N=C(O)[C@H]2CCCN2C(=O)[C@@H](CC(C)C)OC(=O)CCN=C(O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H51N5O7/c1-10-19(6)24-29(40)34(9)25(18(4)5)30(41)33(8)20(7)26(37)31-14-13-23(36)42-22(16-17(2)3)28(39)35-15-11-12-21(35)27(38)32-24/h17-22,24-25H,10-16H2,1-9H3,(H,31,37)(H,32,38)/t19-,20-,21+,22+,24-,25-/m0/s1

> <INCHI_KEY>
GNBHVMBELHWUIF-HDRNILEYSA-N

> <FORMULA>
C30H51N5O7

> <MOLECULAR_WEIGHT>
593.766

> <EXACT_MASS>
593.378849002

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
63.935220381375224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,16R,21aR)-3-[(2S)-butan-2-yl]-1,10-dihydroxy-5,8,9-trimethyl-16-(2-methylpropyl)-6-(propan-2-yl)-3H,4H,5H,6H,7H,8H,9H,12H,13H,14H,16H,17H,19H,20H,21H,21aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone

> <JCHEM_LOGP>
1.7786620361212757

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.612519978433972

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9047477033134967

> <JCHEM_PKA_STRONGEST_BASIC>
5.537091545810648

> <JCHEM_POLAR_SURFACE_AREA>
152.41000000000003

> <JCHEM_REFRACTIVITY>
156.83180000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,16R,21aR)-3-[(2S)-butan-2-yl]-1,10-dihydroxy-6-isopropyl-5,8,9-trimethyl-16-(2-methylpropyl)-3H,6H,9H,12H,13H,16H,19H,20H,21H,21aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone

> <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       1.970  -4.206   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.478  -4.519   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.503  -3.370   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.011  -3.683   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.021  -1.907   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.513  -1.594   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.916  -0.018   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.086   0.982   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.578   0.745   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.952   0.577   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.585   1.981   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.446   3.017   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       0.891   2.253   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.422   2.421   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.492   1.314   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.598   3.629   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.147   5.102   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.646   5.447   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.596   4.321   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.195   6.920   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.105   3.316   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.131   4.465   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.648   5.928   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.638   4.152   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.663   5.301   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      10.171   4.988   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      10.654   3.526   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.162   3.213   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.629   2.376   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.121   2.690   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      10.112   0.914   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      11.619   0.601   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.086  -0.235   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.569  -1.698   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.579   0.078   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.061  -1.384   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.097  -2.524   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.036  -2.534   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       6.554  -1.071   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       6.085  -2.538   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.046  -0.758   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.563   0.704   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   41                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    9   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   39                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   35   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39    5   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₅₁N₅O₇

Average Mass

593.7660 Da

Monoisotopic Mass

593.37885 Da

IUPAC Name

(3S,6S,9S,16R,21aR)-3-[(2S)-butan-2-yl]-1,10-dihydroxy-5,8,9-trimethyl-16-(2-methylpropyl)-6-(propan-2-yl)-3H,4H,5H,6H,7H,8H,9H,12H,13H,14H,16H,17H,19H,20H,21H,21aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone

Traditional Name

(3S,6S,9S,16R,21aR)-3-[(2S)-butan-2-yl]-1,10-dihydroxy-6-isopropyl-5,8,9-trimethyl-16-(2-methylpropyl)-3H,6H,9H,12H,13H,16H,19H,20H,21H,21aH-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1N=C(O)[C@H]2CCCN2C(=O)[C@@H](CC(C)C)OC(=O)CCN=C(O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O

InChI Identifier

InChI=1S/C30H51N5O7/c1-10-19(6)24-29(40)34(9)25(18(4)5)30(41)33(8)20(7)26(37)31-14-13-23(36)42-22(16-17(2)3)28(39)35-15-11-12-21(35)27(38)32-24/h17-22,24-25H,10-16H2,1-9H3,(H,31,37)(H,32,38)/t19-,20-,21+,22+,24-,25-/m0/s1

InChI Key

GNBHVMBELHWUIF-HDRNILEYSA-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
Alternaria brassicae	LOTUS Database	35616633
Ophiosphaerella herpotricha	LOTUS Database	35616633
Trichothecium roseum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Macrolide
Macrolactam
Alpha-amino acid or derivatives
Tertiary carboxylic acid amide
Pyrrolidine
Secondary carboxylic acid amide
Lactone
Lactam
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	1.78	ChemAxon
pKa (Strongest Acidic)	2.9	ChemAxon
pKa (Strongest Basic)	5.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	152.41 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	156.83 m³·mol⁻¹	ChemAxon
Polarizability	63.94 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00037037

Chemspider ID

32819785

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

90471303

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hsiao G, Wang SW, Chiang YR, Chi WC, Kuo YH, Phong DA, Chen CY, Lee TH: Anti-inflammatory effects of peptides from a marine algicolous fungus Acremonium sp. NTU492 in BV-2 microglial cells. J Food Drug Anal. 2020 Jun 15;28(2):283-291. doi: 10.38212/2224-6614.1062. [PubMed:35696114 ]
Wu SY, Huang YJ, Tzeng YM, Huang CF, Hsiao M, Wu ATH, Huang TH: Destruxin B Suppresses Drug-Resistant Colon Tumorigenesis and Stemness Is Associated with the Upregulation of miR-214 and Downregulation of mTOR/beta-Catenin Pathway. Cancers (Basel). 2018 Sep 25;10(10):353. doi: 10.3390/cancers10100353. [PubMed:30257507 ]
Sato H, Yoshida M, Murase H, Nakagawa H, Doi T: Combinatorial Solid-Phase Synthesis and Biological Evaluation of Cyclodepsipeptide Destruxin B as a Negative Regulator for Osteoclast Morphology. ACS Comb Sci. 2016 Sep 12;18(9):590-5. doi: 10.1021/acscombsci.6b00076. Epub 2016 Aug 18. [PubMed:27490097 ]
Ganaha M, Yoshii K, Otsuki Y, Iguchi M, Okamoto Y, Iseki K, Ban S, Ishiyama A, Hokari R, Iwatsuki M, Otoguro K, Omura S, Hashimoto T, Noji M, Umeyama A: In Vitro Antitrypanosomal Activity of the Secondary Metabolites from the Mutant Strain IU-3 of the Insect Pathogenic Fungus Ophiocordyceps coccidiicola NBRC 100683. Chem Pharm Bull (Tokyo). 2016;64(7):988-90. doi: 10.1248/cpb.c16-00220. [PubMed:27373660 ]
Taibon J, Sturm S, Seger C, Werth M, Strasser H, Stuppner H: Supercritical Fluid Chromatography as an Alternative Tool for the Qualitative and Quantitative Analysis of Metarhizium brunneum Metabolites from Culture Broth. Planta Med. 2015 Dec;81(18):1736-43. doi: 10.1055/s-0035-1557823. Epub 2015 Sep 14. [PubMed:26366754 ]
Taibon J, Sturm S, Seger C, Strasser H, Stuppner H: Quantitative Assessment of Destruxins from Strawberry and Maize in the Lower Parts per Billion Range: Combination of a QuEChERS-Based Extraction Protocol with a Fast and Selective UHPLC-QTOF-MS Assay. J Agric Food Chem. 2015 Jun 17;63(23):5707-13. doi: 10.1021/acs.jafc.5b01562. Epub 2015 Jun 8. [PubMed:26005897 ]
Huang Liu R, Chen SP, Lu TM, Tsai WY, Tsai CH, Yang CC, Tzeng YM: Selective apoptotic cell death effects of oral cancer cells treated with destruxin B. BMC Complement Altern Med. 2014 Jun 28;14:207. doi: 10.1186/1472-6882-14-207. [PubMed:24972848 ]
Dong C, Yu J, Zhu Y, Dong C: Inhibition of hepatitis B virus gene expression & replication by crude destruxins from Metarhizium anisopliae var. dcjhyium. Indian J Med Res. 2013 Dec;138(6):969-76. [PubMed:24521644 ]
Huynh TT, Rao YK, Lee WH, Chen HA, Le TD, Tzeng DT, Wang LS, Wu AT, Lin YF, Tzeng YM, Yeh CT: Destruxin B inhibits hepatocellular carcinoma cell growth through modulation of the Wnt/beta-catenin signaling pathway and epithelial-mesenchymal transition. Toxicol In Vitro. 2014 Jun;28(4):552-61. doi: 10.1016/j.tiv.2014.01.002. Epub 2014 Jan 13. [PubMed:24434019 ]
LOTUS database [Link]

Showing NP-Card for (3s,6s,9s,16r,21ar)-3-[(2s)-butan-2-yl]-1,10-dihydroxy-6-isopropyl-5,8,9-trimethyl-16-(2-methylpropyl)-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone (NP0202157)

MOL for NP0202157 ((3s,6s,9s,16r,21ar)-3-[(2s)-butan-2-yl]-1,10-dihydroxy-6-isopropyl-5,8,9-trimethyl-16-(2-methylpropyl)-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone)

3D MOL for NP0202157 ((3s,6s,9s,16r,21ar)-3-[(2s)-butan-2-yl]-1,10-dihydroxy-6-isopropyl-5,8,9-trimethyl-16-(2-methylpropyl)-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone)

3D SDF for NP0202157 ((3s,6s,9s,16r,21ar)-3-[(2s)-butan-2-yl]-1,10-dihydroxy-6-isopropyl-5,8,9-trimethyl-16-(2-methylpropyl)-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone)

3D-SDF for NP0202157 ((3s,6s,9s,16r,21ar)-3-[(2s)-butan-2-yl]-1,10-dihydroxy-6-isopropyl-5,8,9-trimethyl-16-(2-methylpropyl)-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone)

PDB for NP0202157 ((3s,6s,9s,16r,21ar)-3-[(2s)-butan-2-yl]-1,10-dihydroxy-6-isopropyl-5,8,9-trimethyl-16-(2-methylpropyl)-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone)

3D PDB for NP0202157 ((3s,6s,9s,16r,21ar)-3-[(2s)-butan-2-yl]-1,10-dihydroxy-6-isopropyl-5,8,9-trimethyl-16-(2-methylpropyl)-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone)

SMILES for NP0202157 ((3s,6s,9s,16r,21ar)-3-[(2s)-butan-2-yl]-1,10-dihydroxy-6-isopropyl-5,8,9-trimethyl-16-(2-methylpropyl)-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone)

INCHI for NP0202157 ((3s,6s,9s,16r,21ar)-3-[(2s)-butan-2-yl]-1,10-dihydroxy-6-isopropyl-5,8,9-trimethyl-16-(2-methylpropyl)-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone)

Structure for NP0202157 ((3s,6s,9s,16r,21ar)-3-[(2s)-butan-2-yl]-1,10-dihydroxy-6-isopropyl-5,8,9-trimethyl-16-(2-methylpropyl)-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone)

3D Structure for NP0202157 ((3s,6s,9s,16r,21ar)-3-[(2s)-butan-2-yl]-1,10-dihydroxy-6-isopropyl-5,8,9-trimethyl-16-(2-methylpropyl)-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-4,7,14,17-tetrone)