NP-MRD: Showing NP-Card for (3s,6s,9s,12s,15s,18s)-15-benzyl-8,11,17-trihydroxy-9-[(1s)-1-hydroxyethyl]-6-(hydroxymethyl)-3-isopropyl-13-methyl-12,18-bis(2-methylpropyl)-1,4-dioxa-7,10,13,16-tetraazacyclooctadeca-7,10,16-triene-2,5,14-trione (NP0269155)

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Record Information

Version

2.0

Created at

2022-09-08 14:31:10 UTC

Updated at

2022-09-08 14:31:10 UTC

NP-MRD ID

NP0269155

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,6s,9s,12s,15s,18s)-15-benzyl-8,11,17-trihydroxy-9-[(1s)-1-hydroxyethyl]-6-(hydroxymethyl)-3-isopropyl-13-methyl-12,18-bis(2-methylpropyl)-1,4-dioxa-7,10,13,16-tetraazacyclooctadeca-7,10,16-triene-2,5,14-trione

Description

(3S,6S,9S,12S,15S,18S)-15-benzyl-8,11,17-trihydroxy-9-[(1S)-1-hydroxyethyl]-6-(hydroxymethyl)-13-methyl-12,18-bis(2-methylpropyl)-3-(propan-2-yl)-1,4-dioxa-7,10,13,16-tetraazacyclooctadeca-7,10,16-triene-2,5,14-trione 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,12s,15s,18s)-15-benzyl-8,11,17-trihydroxy-9-[(1s)-1-hydroxyethyl]-6-(hydroxymethyl)-3-isopropyl-13-methyl-12,18-bis(2-methylpropyl)-1,4-dioxa-7,10,13,16-tetraazacyclooctadeca-7,10,16-triene-2,5,14-trione is found in Hirsutella nivea. Based on a literature review very few articles have been published on (3S,6S,9S,12S,15S,18S)-15-benzyl-8,11,17-trihydroxy-9-[(1S)-1-hydroxyethyl]-6-(hydroxymethyl)-13-methyl-12,18-bis(2-methylpropyl)-3-(propan-2-yl)-1,4-dioxa-7,10,13,16-tetraazacyclooctadeca-7,10,16-triene-2,5,14-trione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082216312D          

 48 49  0  0  1  0            999 V2000
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 42 43  2  0
 43 44  1  0
 44 45  2  0
 38 46  1  0
 46 47  2  3
 47 48  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 47  5  1  0
 45 40  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  3 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  1
  9 59  1  1
 16 67  1  1
 17 68  1  0
 17 69  1  0
 18 70  1  0
 21 71  1  0
 22 72  1  1
 28 78  1  0
 29 79  1  1
 30 80  1  0
 30 81  1  0
 31 82  1  0
 32 83  1  0
 32 84  1  0
 32 85  1  0
 33 86  1  0
 33 87  1  0
 33 88  1  0
 35 89  1  0
 35 90  1  0
 35 91  1  0
 38 92  1  1
 39 93  1  0
 39 94  1  0
 41 95  1  0
 42 96  1  0
 43 97  1  0
 44 98  1  0
 45 99  1  0
 48100  1  0
 23 73  1  6
 24 74  1  0
 24 75  1  0
 24 76  1  0
 25 77  1  0
 10 60  1  0
 11 61  1  0
 11 62  1  0
 11 63  1  0
 12 64  1  0
 12 65  1  0
 12 66  1  0
M  END


  Mrv1652309082216312D          

 48 49  0  0  1  0            999 V2000
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   10.7250    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
    3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    9.4875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    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
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 N   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    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  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
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    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  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  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
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  4  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  1  1  0  0  0
 22 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  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
 38 46  1  0  0  0  0
 46 47  2  0  0  0  0
  5 47  1  0  0  0  0
 47 48  1  4  0  0  0
M  END
> <DATABASE_ID>
NP0269155

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@@H]1OC(=O)[C@@H](OC(=O)[C@H](CO)N=C(O)[C@@H](N=C(O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC2=CC=CC=C2)N=C1O)[C@H](C)O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C34H52N4O10/c1-18(2)14-25-29(41)37-27(21(7)40)31(43)36-24(17-39)33(45)48-28(20(5)6)34(46)47-26(15-19(3)4)30(42)35-23(32(44)38(25)8)16-22-12-10-9-11-13-22/h9-13,18-21,23-28,39-40H,14-17H2,1-8H3,(H,35,42)(H,36,43)(H,37,41)/t21-,23-,24-,25-,26-,27-,28-/m0/s1

> <INCHI_KEY>
IKUBGKAJYBJGOR-YFJYPRTLSA-N

> <FORMULA>
C34H52N4O10

> <MOLECULAR_WEIGHT>
676.808

> <EXACT_MASS>
676.36834389

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
70.75735342490586

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,12S,15S,18S)-15-benzyl-8,11,17-trihydroxy-9-[(1S)-1-hydroxyethyl]-6-(hydroxymethyl)-13-methyl-12,18-bis(2-methylpropyl)-3-(propan-2-yl)-1,4-dioxa-7,10,13,16-tetraazacyclooctadeca-7,10,16-triene-2,5,14-trione

> <JCHEM_LOGP>
3.4547707521450306

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.320750757455816

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2061930960045535

> <JCHEM_PKA_STRONGEST_BASIC>
4.046401765832521

> <JCHEM_POLAR_SURFACE_AREA>
211.13999999999996

> <JCHEM_REFRACTIVITY>
174.81459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,12S,15S,18S)-15-benzyl-8,11,17-trihydroxy-9-[(1S)-1-hydroxyethyl]-6-(hydroxymethyl)-3-isopropyl-13-methyl-12,18-bis(2-methylpropyl)-1,4-dioxa-7,10,13,16-tetraazacyclooctadeca-7,10,16-triene-2,5,14-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  15.400   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003  16.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  16.170   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       6.668  16.170   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.668  17.710   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.002  18.480   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.335  18.480   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  20.020   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  20.790   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  20.790   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001  17.710   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.667  18.480   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.667  20.020   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.334  17.710   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  18.480   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.000  20.020   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       1.334  16.170   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       0.000  15.400   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.334  16.170   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0       1.334  13.090   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.000  10.780   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       4.001  11.550   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0       6.668  13.090   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       9.336  13.090   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   47                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    9   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   26                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   22   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   46                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   40                                                       
CONECT   46   38   47                                                       
CONECT   47   46    5   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₂N₄O₁₀

Average Mass

676.8080 Da

Monoisotopic Mass

676.36834 Da

IUPAC Name

Traditional Name

(3S,6S,9S,12S,15S,18S)-15-benzyl-8,11,17-trihydroxy-9-[(1S)-1-hydroxyethyl]-6-(hydroxymethyl)-3-isopropyl-13-methyl-12,18-bis(2-methylpropyl)-1,4-dioxa-7,10,13,16-tetraazacyclooctadeca-7,10,16-triene-2,5,14-trione

CAS Registry Number

Not Available

SMILES

CC(C)C[C@@H]1OC(=O)[C@@H](OC(=O)[C@H](CO)N=C(O)[C@@H](N=C(O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC2=CC=CC=C2)N=C1O)[C@H](C)O)C(C)C

InChI Identifier

InChI=1S/C34H52N4O10/c1-18(2)14-25-29(41)37-27(21(7)40)31(43)36-24(17-39)33(45)48-28(20(5)6)34(46)47-26(15-19(3)4)30(42)35-23(32(44)38(25)8)16-22-12-10-9-11-13-22/h9-13,18-21,23-28,39-40H,14-17H2,1-8H3,(H,35,42)(H,36,43)(H,37,41)/t21-,23-,24-,25-,26-,27-,28-/m0/s1

InChI Key

IKUBGKAJYBJGOR-YFJYPRTLSA-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
Hirsutella nivea	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
Macrolactam
Alpha-amino acid ester
Alpha-amino acid or derivatives
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Secondary alcohol
Lactone
Lactam
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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	3.45	ChemAxon
pKa (Strongest Acidic)	2.21	ChemAxon
pKa (Strongest Basic)	4.05	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	211.14 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	174.81 m³·mol⁻¹	ChemAxon
Polarizability	70.76 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162943958

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,6s,9s,12s,15s,18s)-15-benzyl-8,11,17-trihydroxy-9-[(1s)-1-hydroxyethyl]-6-(hydroxymethyl)-3-isopropyl-13-methyl-12,18-bis(2-methylpropyl)-1,4-dioxa-7,10,13,16-tetraazacyclooctadeca-7,10,16-triene-2,5,14-trione (NP0269155)

MOL for NP0269155 ((3s,6s,9s,12s,15s,18s)-15-benzyl-8,11,17-trihydroxy-9-[(1s)-1-hydroxyethyl]-6-(hydroxymethyl)-3-isopropyl-13-methyl-12,18-bis(2-methylpropyl)-1,4-dioxa-7,10,13,16-tetraazacyclooctadeca-7,10,16-triene-2,5,14-trione)

3D MOL for NP0269155 ((3s,6s,9s,12s,15s,18s)-15-benzyl-8,11,17-trihydroxy-9-[(1s)-1-hydroxyethyl]-6-(hydroxymethyl)-3-isopropyl-13-methyl-12,18-bis(2-methylpropyl)-1,4-dioxa-7,10,13,16-tetraazacyclooctadeca-7,10,16-triene-2,5,14-trione)

3D SDF for NP0269155 ((3s,6s,9s,12s,15s,18s)-15-benzyl-8,11,17-trihydroxy-9-[(1s)-1-hydroxyethyl]-6-(hydroxymethyl)-3-isopropyl-13-methyl-12,18-bis(2-methylpropyl)-1,4-dioxa-7,10,13,16-tetraazacyclooctadeca-7,10,16-triene-2,5,14-trione)

3D-SDF for NP0269155 ((3s,6s,9s,12s,15s,18s)-15-benzyl-8,11,17-trihydroxy-9-[(1s)-1-hydroxyethyl]-6-(hydroxymethyl)-3-isopropyl-13-methyl-12,18-bis(2-methylpropyl)-1,4-dioxa-7,10,13,16-tetraazacyclooctadeca-7,10,16-triene-2,5,14-trione)

PDB for NP0269155 ((3s,6s,9s,12s,15s,18s)-15-benzyl-8,11,17-trihydroxy-9-[(1s)-1-hydroxyethyl]-6-(hydroxymethyl)-3-isopropyl-13-methyl-12,18-bis(2-methylpropyl)-1,4-dioxa-7,10,13,16-tetraazacyclooctadeca-7,10,16-triene-2,5,14-trione)

3D PDB for NP0269155 ((3s,6s,9s,12s,15s,18s)-15-benzyl-8,11,17-trihydroxy-9-[(1s)-1-hydroxyethyl]-6-(hydroxymethyl)-3-isopropyl-13-methyl-12,18-bis(2-methylpropyl)-1,4-dioxa-7,10,13,16-tetraazacyclooctadeca-7,10,16-triene-2,5,14-trione)

SMILES for NP0269155 ((3s,6s,9s,12s,15s,18s)-15-benzyl-8,11,17-trihydroxy-9-[(1s)-1-hydroxyethyl]-6-(hydroxymethyl)-3-isopropyl-13-methyl-12,18-bis(2-methylpropyl)-1,4-dioxa-7,10,13,16-tetraazacyclooctadeca-7,10,16-triene-2,5,14-trione)

INCHI for NP0269155 ((3s,6s,9s,12s,15s,18s)-15-benzyl-8,11,17-trihydroxy-9-[(1s)-1-hydroxyethyl]-6-(hydroxymethyl)-3-isopropyl-13-methyl-12,18-bis(2-methylpropyl)-1,4-dioxa-7,10,13,16-tetraazacyclooctadeca-7,10,16-triene-2,5,14-trione)

Structure for NP0269155 ((3s,6s,9s,12s,15s,18s)-15-benzyl-8,11,17-trihydroxy-9-[(1s)-1-hydroxyethyl]-6-(hydroxymethyl)-3-isopropyl-13-methyl-12,18-bis(2-methylpropyl)-1,4-dioxa-7,10,13,16-tetraazacyclooctadeca-7,10,16-triene-2,5,14-trione)

3D Structure for NP0269155 ((3s,6s,9s,12s,15s,18s)-15-benzyl-8,11,17-trihydroxy-9-[(1s)-1-hydroxyethyl]-6-(hydroxymethyl)-3-isopropyl-13-methyl-12,18-bis(2-methylpropyl)-1,4-dioxa-7,10,13,16-tetraazacyclooctadeca-7,10,16-triene-2,5,14-trione)