NP-MRD: Showing NP-Card for (2s,5s,8s,11s,14s,15r)-2-[(2s)-butan-2-yl]-6,12-dihydroxy-8-isopropyl-5-[(4-methoxyphenyl)methyl]-4,10,11,15-tetramethyl-14-(pent-4-yn-1-yl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-6,12-diene-3,9,16-trione (NP0321882)

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Record Information

Version

2.0

Created at

2022-09-12 00:19:36 UTC

Updated at

2022-09-12 00:19:36 UTC

NP-MRD ID

NP0321882

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,5s,8s,11s,14s,15r)-2-[(2s)-butan-2-yl]-6,12-dihydroxy-8-isopropyl-5-[(4-methoxyphenyl)methyl]-4,10,11,15-tetramethyl-14-(pent-4-yn-1-yl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-6,12-diene-3,9,16-trione

Description

(2S,5S,8S,11S,14S,15R)-2-[(2S)-butan-2-yl]-6,12-dihydroxy-5-[(4-methoxyphenyl)methyl]-4,10,11,15-tetramethyl-14-(pent-4-yn-1-yl)-8-(propan-2-yl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-6,12-diene-3,9,16-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. Based on a literature review very few articles have been published on (2S,5S,8S,11S,14S,15R)-2-[(2S)-butan-2-yl]-6,12-dihydroxy-5-[(4-methoxyphenyl)methyl]-4,10,11,15-tetramethyl-14-(pent-4-yn-1-yl)-8-(propan-2-yl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-6,12-diene-3,9,16-trione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122202192D          

 46 47  0  0  1  0            999 V2000
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
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  7  8  2  0  0  0  0
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  8 10  1  0  0  0  0
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  6 45  1  0  0  0  0
 45 46  1  6  0  0  0
M  END

     RDKit          3D

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  1 47  1  0
  9 55  1  0
 10 56  1  6
 11 57  1  0
 11 58  1  0
 11 59  1  0
 13 60  1  0
 13 61  1  0
 13 62  1  0
 16 63  1  6
 22 71  1  0
 23 72  1  6
 24 73  1  0
 24 74  1  0
 26 75  1  0
 27 76  1  0
 30 77  1  0
 30 78  1  0
 30 79  1  0
 31 80  1  0
 32 81  1  0
 34 82  1  0
 34 83  1  0
 34 84  1  0
 17 64  1  0
 18 65  1  0
 18 66  1  0
 18 67  1  0
 19 68  1  0
 19 69  1  0
 19 70  1  0
M  END


  Mrv1652309122202192D          

 46 47  0  0  1  0            999 V2000
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5223    2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  4  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 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
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  4  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 25 32  1  0  0  0  0
 23 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
  6 45  1  0  0  0  0
 45 46  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0321882

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@@H]1OC(=O)[C@H](C)[C@H](CCCC#C)N=C(O)[C@H](C)N(C)C(=O)[C@@H](N=C(O)[C@H](CC2=CC=C(OC)C=C2)N(C)C1=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H52N4O7/c1-11-13-14-15-27-23(6)35(44)46-30(22(5)12-2)34(43)39(9)28(20-25-16-18-26(45-10)19-17-25)32(41)37-29(21(3)4)33(42)38(8)24(7)31(40)36-27/h1,16-19,21-24,27-30H,12-15,20H2,2-10H3,(H,36,40)(H,37,41)/t22-,23+,24-,27-,28-,29-,30-/m0/s1

> <INCHI_KEY>
LTQSSFDXKQDYDB-YCXIQCDHSA-N

> <FORMULA>
C35H52N4O7

> <MOLECULAR_WEIGHT>
640.822

> <EXACT_MASS>
640.38360003

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
70.30629609405572

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,8S,11S)-2-(butan-2-yl)-6,12-dihydroxy-5-[(4-methoxyphenyl)methyl]-4,10,11,15-tetramethyl-14-(pent-4-yn-1-yl)-8-(propan-2-yl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-6,12-diene-3,9,16-trione

> <JCHEM_LOGP>
2.4141246470827027

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.096606602794018

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.236733048924422

> <JCHEM_PKA_STRONGEST_BASIC>
14.99994786253166

> <JCHEM_POLAR_SURFACE_AREA>
141.32999999999998

> <JCHEM_REFRACTIVITY>
175.0358000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(5S,8S,11S)-6,12-dihydroxy-8-isopropyl-5-[(4-methoxyphenyl)methyl]-4,10,11,15-tetramethyl-14-(pent-4-yn-1-yl)-2-(sec-butyl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-6,12-diene-3,9,16-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -0.000   0.000   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.708   4.487   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       6.668   2.310   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       8.002   1.540   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   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      14.670   2.310   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       6.668  -0.770   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   45                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   20                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   16   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   33                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   32                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32                                                       
CONECT   32   31   25                                                       
CONECT   33   23   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   42                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40                                                            
CONECT   42   37   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43    6   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₂N₄O₇

Average Mass

640.8220 Da

Monoisotopic Mass

640.38360 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1OC(=O)[C@H](C)[C@H](CCCC#C)N=C(O)[C@H](C)N(C)C(=O)[C@@H](N=C(O)[C@H](CC2=CC=C(OC)C=C2)N(C)C1=O)C(C)C

InChI Identifier

InChI=1S/C35H52N4O7/c1-11-13-14-15-27-23(6)35(44)46-30(22(5)12-2)34(43)39(9)28(20-25-16-18-26(45-10)19-17-25)32(41)37-29(21(3)4)33(42)38(8)24(7)31(40)36-27/h1,16-19,21-24,27-30H,12-15,20H2,2-10H3,(H,36,40)(H,37,41)/t22-,23+,24-,27-,28-,29-,30-/m0/s1

InChI Key

LTQSSFDXKQDYDB-YCXIQCDHSA-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 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
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Cyclic carboximidic acid
Lactam
Carboxylic acid ester
Carboxamide group
Lactone
Acetylide
Carboxylic acid derivative
Oxacycle
Ether
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organonitrogen compound
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

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

162894227

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,5s,8s,11s,14s,15r)-2-[(2s)-butan-2-yl]-6,12-dihydroxy-8-isopropyl-5-[(4-methoxyphenyl)methyl]-4,10,11,15-tetramethyl-14-(pent-4-yn-1-yl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-6,12-diene-3,9,16-trione (NP0321882)

MOL for NP0321882 ((2s,5s,8s,11s,14s,15r)-2-[(2s)-butan-2-yl]-6,12-dihydroxy-8-isopropyl-5-[(4-methoxyphenyl)methyl]-4,10,11,15-tetramethyl-14-(pent-4-yn-1-yl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-6,12-diene-3,9,16-trione)

3D MOL for NP0321882 ((2s,5s,8s,11s,14s,15r)-2-[(2s)-butan-2-yl]-6,12-dihydroxy-8-isopropyl-5-[(4-methoxyphenyl)methyl]-4,10,11,15-tetramethyl-14-(pent-4-yn-1-yl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-6,12-diene-3,9,16-trione)

3D SDF for NP0321882 ((2s,5s,8s,11s,14s,15r)-2-[(2s)-butan-2-yl]-6,12-dihydroxy-8-isopropyl-5-[(4-methoxyphenyl)methyl]-4,10,11,15-tetramethyl-14-(pent-4-yn-1-yl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-6,12-diene-3,9,16-trione)

3D-SDF for NP0321882 ((2s,5s,8s,11s,14s,15r)-2-[(2s)-butan-2-yl]-6,12-dihydroxy-8-isopropyl-5-[(4-methoxyphenyl)methyl]-4,10,11,15-tetramethyl-14-(pent-4-yn-1-yl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-6,12-diene-3,9,16-trione)

PDB for NP0321882 ((2s,5s,8s,11s,14s,15r)-2-[(2s)-butan-2-yl]-6,12-dihydroxy-8-isopropyl-5-[(4-methoxyphenyl)methyl]-4,10,11,15-tetramethyl-14-(pent-4-yn-1-yl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-6,12-diene-3,9,16-trione)

3D PDB for NP0321882 ((2s,5s,8s,11s,14s,15r)-2-[(2s)-butan-2-yl]-6,12-dihydroxy-8-isopropyl-5-[(4-methoxyphenyl)methyl]-4,10,11,15-tetramethyl-14-(pent-4-yn-1-yl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-6,12-diene-3,9,16-trione)

SMILES for NP0321882 ((2s,5s,8s,11s,14s,15r)-2-[(2s)-butan-2-yl]-6,12-dihydroxy-8-isopropyl-5-[(4-methoxyphenyl)methyl]-4,10,11,15-tetramethyl-14-(pent-4-yn-1-yl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-6,12-diene-3,9,16-trione)

INCHI for NP0321882 ((2s,5s,8s,11s,14s,15r)-2-[(2s)-butan-2-yl]-6,12-dihydroxy-8-isopropyl-5-[(4-methoxyphenyl)methyl]-4,10,11,15-tetramethyl-14-(pent-4-yn-1-yl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-6,12-diene-3,9,16-trione)

Structure for NP0321882 ((2s,5s,8s,11s,14s,15r)-2-[(2s)-butan-2-yl]-6,12-dihydroxy-8-isopropyl-5-[(4-methoxyphenyl)methyl]-4,10,11,15-tetramethyl-14-(pent-4-yn-1-yl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-6,12-diene-3,9,16-trione)

3D Structure for NP0321882 ((2s,5s,8s,11s,14s,15r)-2-[(2s)-butan-2-yl]-6,12-dihydroxy-8-isopropyl-5-[(4-methoxyphenyl)methyl]-4,10,11,15-tetramethyl-14-(pent-4-yn-1-yl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-6,12-diene-3,9,16-trione)