NP-MRD: Showing NP-Card for (3s,6s,9s,16r,21s,21as)-3-[(2s)-butan-2-yl]-1,10-dihydroxy-6-isopropyl-5,8,9,21-tetramethyl-16-(prop-2-en-1-yl)-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 (NP0223626)

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Record Information

Version

2.0

Created at

2022-09-06 01:46:28 UTC

Updated at

2022-09-06 01:46:28 UTC

NP-MRD ID

NP0223626

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,6s,9s,16r,21s,21as)-3-[(2s)-butan-2-yl]-1,10-dihydroxy-6-isopropyl-5,8,9,21-tetramethyl-16-(prop-2-en-1-yl)-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

Roseotoxin 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,21s,21as)-3-[(2s)-butan-2-yl]-1,10-dihydroxy-6-isopropyl-5,8,9,21-tetramethyl-16-(prop-2-en-1-yl)-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 Trichothecium roseum. (3s,6s,9s,16r,21s,21as)-3-[(2s)-butan-2-yl]-1,10-dihydroxy-6-isopropyl-5,8,9,21-tetramethyl-16-(prop-2-en-1-yl)-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 2006 (PMID: 16830194). Based on a literature review a small amount of articles have been published on Roseotoxin B (PMID: 32541811) (PMID: 27155460).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062203462D          

 42 43  0  0  1  0            999 V2000
    5.7421    1.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3067    0.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0681   -0.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6327   -0.7269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4359   -0.5387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6746    0.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1100    0.8525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4778    0.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1236   -0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9457   -0.2609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1339   -1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8944   -1.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4281   -1.4913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7875   -0.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1297   -2.3434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6811   -2.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
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 35 40  1  6  0  0  0
 40 41  1  0  0  0  0
  4 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END

     RDKit          3D

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    4.2753   -3.2259   -2.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
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 22 68  1  0
 24 69  1  0
 24 70  1  0
 24 71  1  0
M  END


  Mrv1652309062203462D          

 42 43  0  0  1  0            999 V2000
    5.7421    1.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3067    0.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0681   -0.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6327   -0.7269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4359   -0.5387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6746    0.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1100    0.8525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4778    0.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1236   -0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9457   -0.2609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1339   -1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8944   -1.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4281   -1.4913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7875   -0.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1297   -2.3434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6811   -2.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3264   -2.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7618   -1.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0878   -3.3213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6524   -3.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4556   -3.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4137   -4.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2845   -3.5094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7199   -2.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0459   -4.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6105   -4.9007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2426   -4.4874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0040   -5.2771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5686   -5.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2007   -5.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6361   -4.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6780   -3.8858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9167   -3.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4559   -2.4717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3521   -2.4945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5273   -2.5116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0563   -3.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2562   -1.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9134   -1.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5907   -1.7048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3940   -1.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9586   -2.1182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  4  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 40  1  6  0  0  0
 40 41  1  0  0  0  0
  4 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0223626

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@@H]1N=C(O)[C@@H]2[C@@H](C)CCN2C(=O)[C@@H](CC=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/C30H49N5O7/c1-10-12-21-28(39)35-16-14-19(6)25(35)27(38)32-23(18(5)11-2)29(40)34(9)24(17(3)4)30(41)33(8)20(7)26(37)31-15-13-22(36)42-21/h10,17-21,23-25H,1,11-16H2,2-9H3,(H,31,37)(H,32,38)/t18-,19-,20-,21+,23-,24-,25-/m0/s1

> <INCHI_KEY>
GZRXQMYGOOOMFR-KYUXFNSZSA-N

> <FORMULA>
C30H49N5O7

> <MOLECULAR_WEIGHT>
591.75

> <EXACT_MASS>
591.363198938

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
63.03996607839828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,16R,21S,21aS)-3-[(2S)-butan-2-yl]-1,10-dihydroxy-5,8,9,21-tetramethyl-16-(prop-2-en-1-yl)-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>
1.6682777998573788

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.552113932431112

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9383940219906086

> <JCHEM_PKA_STRONGEST_BASIC>
5.454902657243262

> <JCHEM_POLAR_SURFACE_AREA>
152.41

> <JCHEM_REFRACTIVITY>
156.79890000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,16R,21S,21aS)-3-[(2S)-butan-2-yl]-1,10-dihydroxy-6-isopropyl-5,8,9,21-tetramethyl-16-(prop-2-en-1-yl)-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                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      10.719   2.363   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.773   1.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.327  -0.234   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.381  -1.357   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      13.880  -1.006   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      14.326   0.469   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.272   1.591   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      15.825   0.820   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.031  -0.358   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      18.565  -0.487   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      18.917  -1.986   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      20.336  -2.584   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      17.599  -2.784   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.403  -1.813   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      17.042  -4.374   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      18.071  -5.520   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.543  -4.726   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      14.489  -3.603   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      15.097  -6.200   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.151  -7.323   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.651  -6.971   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.706  -8.797   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      13.598  -6.551   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      12.544  -5.428   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.152  -8.025   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      14.206  -9.148   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      11.653  -8.376   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.207  -9.851   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.261 -10.973   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.708 -10.202   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.654  -9.079   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      10.599  -7.254   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      11.044  -5.779   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.051  -4.614   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.991  -4.656   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.451  -4.688   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.572  -5.953   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.945  -3.234   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.172  -2.303   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      10.436  -3.182   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      11.935  -2.831   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      12.989  -3.954   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   41                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   23                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   19   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   32                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30                                                            
CONECT   32   27   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   40                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35   41                                                  
CONECT   41   40    4   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

C₃₀H₄₉N₅O₇

Average Mass

591.7500 Da

Monoisotopic Mass

591.36320 Da

IUPAC Name

(3S,6S,9S,16R,21S,21aS)-3-[(2S)-butan-2-yl]-1,10-dihydroxy-5,8,9,21-tetramethyl-16-(prop-2-en-1-yl)-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,21S,21aS)-3-[(2S)-butan-2-yl]-1,10-dihydroxy-6-isopropyl-5,8,9,21-tetramethyl-16-(prop-2-en-1-yl)-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]2[C@@H](C)CCN2C(=O)[C@@H](CC=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/C30H49N5O7/c1-10-12-21-28(39)35-16-14-19(6)25(35)27(38)32-23(18(5)11-2)29(40)34(9)24(17(3)4)30(41)33(8)20(7)26(37)31-15-13-22(36)42-21/h10,17-21,23-25H,1,11-16H2,2-9H3,(H,31,37)(H,32,38)/t18-,19-,20-,21+,23-,24-,25-/m0/s1

InChI Key

GZRXQMYGOOOMFR-KYUXFNSZSA-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
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
Macrolactam
Macrolide
Alpha-amino acid or derivatives
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Secondary carboxylic acid amide
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.67	ChemAxon
pKa (Strongest Acidic)	2.94	ChemAxon
pKa (Strongest Basic)	5.45	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	156.8 m³·mol⁻¹	ChemAxon
Polarizability	63.04 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

Not Available

Chemspider ID

21256766

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24039283

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang X, Gao Y, Li Y, Huang Y, Zhu Y, Lv W, Wang R, Gou L, Cheng C, Feng Z, Xie J, Tian J, Yao R: Roseotoxin B alleviates cholestatic liver fibrosis through inhibiting PDGF-B/PDGFR-beta pathway in hepatic stellate cells. Cell Death Dis. 2020 Jun 15;11(6):458. doi: 10.1038/s41419-020-2575-0. [PubMed:32541811 ]
Wang X, Hu C, Wu X, Wang S, Zhang A, Chen W, Shen Y, Tan R, Wu X, Sun Y, Xu Q: Roseotoxin B Improves Allergic Contact Dermatitis through a Unique Anti-Inflammatory Mechanism Involving Excessive Activation of Autophagy in Activated T Lymphocytes. J Invest Dermatol. 2016 Aug;136(8):1636-1646. doi: 10.1016/j.jid.2016.04.017. Epub 2016 May 5. [PubMed:27155460 ]
Zabka M, Drastichova K, Jegorov A, Soukupova J, Nedbal L: Direct evidence of plant-pathogenic activity of fungal metabolites of Trichothecium roseum on apple. Mycopathologia. 2006 Jul;162(1):65-8. doi: 10.1007/s11046-006-0030-0. [PubMed:16830194 ]
LOTUS database [Link]

Showing NP-Card for (3s,6s,9s,16r,21s,21as)-3-[(2s)-butan-2-yl]-1,10-dihydroxy-6-isopropyl-5,8,9,21-tetramethyl-16-(prop-2-en-1-yl)-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 (NP0223626)

MOL for NP0223626 ((3s,6s,9s,16r,21s,21as)-3-[(2s)-butan-2-yl]-1,10-dihydroxy-6-isopropyl-5,8,9,21-tetramethyl-16-(prop-2-en-1-yl)-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 NP0223626 ((3s,6s,9s,16r,21s,21as)-3-[(2s)-butan-2-yl]-1,10-dihydroxy-6-isopropyl-5,8,9,21-tetramethyl-16-(prop-2-en-1-yl)-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 NP0223626 ((3s,6s,9s,16r,21s,21as)-3-[(2s)-butan-2-yl]-1,10-dihydroxy-6-isopropyl-5,8,9,21-tetramethyl-16-(prop-2-en-1-yl)-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 NP0223626 ((3s,6s,9s,16r,21s,21as)-3-[(2s)-butan-2-yl]-1,10-dihydroxy-6-isopropyl-5,8,9,21-tetramethyl-16-(prop-2-en-1-yl)-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 NP0223626 ((3s,6s,9s,16r,21s,21as)-3-[(2s)-butan-2-yl]-1,10-dihydroxy-6-isopropyl-5,8,9,21-tetramethyl-16-(prop-2-en-1-yl)-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 NP0223626 ((3s,6s,9s,16r,21s,21as)-3-[(2s)-butan-2-yl]-1,10-dihydroxy-6-isopropyl-5,8,9,21-tetramethyl-16-(prop-2-en-1-yl)-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 NP0223626 ((3s,6s,9s,16r,21s,21as)-3-[(2s)-butan-2-yl]-1,10-dihydroxy-6-isopropyl-5,8,9,21-tetramethyl-16-(prop-2-en-1-yl)-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 NP0223626 ((3s,6s,9s,16r,21s,21as)-3-[(2s)-butan-2-yl]-1,10-dihydroxy-6-isopropyl-5,8,9,21-tetramethyl-16-(prop-2-en-1-yl)-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 NP0223626 ((3s,6s,9s,16r,21s,21as)-3-[(2s)-butan-2-yl]-1,10-dihydroxy-6-isopropyl-5,8,9,21-tetramethyl-16-(prop-2-en-1-yl)-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 NP0223626 ((3s,6s,9s,16r,21s,21as)-3-[(2s)-butan-2-yl]-1,10-dihydroxy-6-isopropyl-5,8,9,21-tetramethyl-16-(prop-2-en-1-yl)-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)