NP-MRD: Showing NP-Card for (3s,6r,7s,10s,13r,16s,21as)-3,13-bis[(2r)-butan-2-yl]-16-[(2s)-butan-2-yl]-8-hydroxy-10-isopropyl-2,7,12-trimethyl-6-(pent-4-yn-1-yl)-3h,6h,7h,10h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,11,14,17-pentone (NP0153213)

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Record Information

Version

1.0

Created at

2022-09-02 09:49:53 UTC

Updated at

2022-09-02 09:49:53 UTC

NP-MRD ID

NP0153213

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,6r,7s,10s,13r,16s,21as)-3,13-bis[(2r)-butan-2-yl]-16-[(2s)-butan-2-yl]-8-hydroxy-10-isopropyl-2,7,12-trimethyl-6-(pent-4-yn-1-yl)-3h,6h,7h,10h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,11,14,17-pentone

Description

(3S,6R,7S,10S,13R,16S,21aS)-3,13-bis[(2R)-butan-2-yl]-16-[(2S)-butan-2-yl]-8-hydroxy-2,7,12-trimethyl-6-(pent-4-yn-1-yl)-10-(propan-2-yl)-1H,2H,3H,4H,6H,7H,10H,11H,12H,13H,14H,16H,17H,19H,20H,21H,21aH-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,11,14,17-pentone 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,6r,7s,10s,13r,16s,21as)-3,13-bis[(2r)-butan-2-yl]-16-[(2s)-butan-2-yl]-8-hydroxy-10-isopropyl-2,7,12-trimethyl-6-(pent-4-yn-1-yl)-3h,6h,7h,10h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,11,14,17-pentone is found in Philinopsis speciosa. It was first documented in 2022 (PMID: 36049892). Based on a literature review a significant number of articles have been published on (3S,6R,7S,10S,13R,16S,21aS)-3,13-bis[(2R)-butan-2-yl]-16-[(2S)-butan-2-yl]-8-hydroxy-2,7,12-trimethyl-6-(pent-4-yn-1-yl)-10-(propan-2-yl)-1H,2H,3H,4H,6H,7H,10H,11H,12H,13H,14H,16H,17H,19H,20H,21H,21aH-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,11,14,17-pentone (PMID: 36049891) (PMID: 36049888) (PMID: 36049887) (PMID: 36049886).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022211492D          

 51 52  0  0  1  0            999 V2000
    2.8579   -4.1250    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
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.9756   -4.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8953   -4.2112    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  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
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 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 43 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  4  0  0  0
 48 50  1  0  0  0  0
  6 50  1  0  0  0  0
 50 51  1  1  0  0  0
M  END

     RDKit          3D

115116  0  0  0  0  0  0  0  0999 V2000
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    3.7338    2.9343    1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309022211492D          

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  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  6  0  0  0
  6  7  1  0  0  0  0
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  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
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 11 13  1  0  0  0  0
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 22 23  1  0  0  0  0
 19 23  1  6  0  0  0
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 48 49  1  4  0  0  0
 48 50  1  0  0  0  0
  6 50  1  0  0  0  0
 50 51  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0153213

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@@H]1OC(=O)[C@@H]([C@H](C)CC)N(C)C(=O)[C@@H](N=C(O)[C@@H](C)[C@@H](CCCC#C)OC(=O)[C@H]([C@H](C)CC)N(C)C(=O)[C@@H]2CCCN2C1=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C39H64N4O8/c1-13-17-18-21-29-27(10)34(44)40-30(23(5)6)36(46)42(12)32(25(8)15-3)39(49)51-33(26(9)16-4)37(47)43-22-19-20-28(43)35(45)41(11)31(24(7)14-2)38(48)50-29/h1,23-33H,14-22H2,2-12H3,(H,40,44)/t24-,25-,26+,27+,28+,29-,30+,31+,32-,33+/m1/s1

> <INCHI_KEY>
XKNNLKAOFMYXTB-WBJGRYHHSA-N

> <FORMULA>
C39H64N4O8

> <MOLECULAR_WEIGHT>
716.961

> <EXACT_MASS>
716.472415037

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
79.14023560999233

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6R,7S,10S,13R,16S,21aS)-3,13-bis[(2R)-butan-2-yl]-16-[(2S)-butan-2-yl]-8-hydroxy-2,7,12-trimethyl-6-(pent-4-yn-1-yl)-10-(propan-2-yl)-1H,2H,3H,4H,6H,7H,10H,11H,12H,13H,14H,16H,17H,19H,20H,21H,21aH-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,11,14,17-pentone

> <ALOGPS_LOGP>
4.41

> <JCHEM_LOGP>
6.339399363666664

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.789962141927298

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.2132912715787905

> <JCHEM_PKA_STRONGEST_BASIC>
1.6394552789983292

> <JCHEM_POLAR_SURFACE_AREA>
146.12

> <JCHEM_REFRACTIVITY>
193.66180000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6R,7S,10S,13R,16S,21aS)-3,13-bis[(2R)-butan-2-yl]-16-[(2S)-butan-2-yl]-8-hydroxy-10-isopropyl-2,7,12-trimethyl-6-(pent-4-yn-1-yl)-3H,6H,7H,10H,13H,16H,19H,20H,21H,21aH-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,11,14,17-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      14.670  -5.390   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      14.670  -2.310   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      14.637  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.165  -3.088   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      15.957  -4.614   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      17.671  -2.768   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.702  -1.624   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.109  -2.250   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.948  -3.782   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      18.441  -4.102   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      17.411  -5.246   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      15.875  -5.132   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.654  -7.729   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.621  -9.268   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.005  -6.988   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.038  -5.448   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      16.004  -7.700   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      17.338 -10.010   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.004 -10.780   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.536 -10.941   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.338 -13.090   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      14.670 -11.550   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      15.297 -12.957   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      13.337 -13.860   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      12.003 -10.010   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.138  -7.861   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   50                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13                                                            
CONECT   15   10   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   19   24                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   31                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29                                                            
CONECT   31   26   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   39                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37                                                            
CONECT   39   34   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   47                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   43   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48    6   51                                                  
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₆₄N₄O₈

Average Mass

716.9610 Da

Monoisotopic Mass

716.47242 Da

IUPAC Name

Traditional Name

(3S,6R,7S,10S,13R,16S,21aS)-3,13-bis[(2R)-butan-2-yl]-16-[(2S)-butan-2-yl]-8-hydroxy-10-isopropyl-2,7,12-trimethyl-6-(pent-4-yn-1-yl)-3H,6H,7H,10H,13H,16H,19H,20H,21H,21aH-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,11,14,17-pentone

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1OC(=O)[C@@H]([C@H](C)CC)N(C)C(=O)[C@@H](N=C(O)[C@@H](C)[C@@H](CCCC#C)OC(=O)[C@H]([C@H](C)CC)N(C)C(=O)[C@@H]2CCCN2C1=O)C(C)C

InChI Identifier

InChI=1S/C39H64N4O8/c1-13-17-18-21-29-27(10)34(44)40-30(23(5)6)36(46)42(12)32(25(8)15-3)39(49)51-33(26(9)16-4)37(47)43-22-19-20-28(43)35(45)41(11)31(24(7)14-2)38(48)50-29/h1,23-33H,14-22H2,2-12H3,(H,40,44)/t24-,25-,26+,27+,28+,29-,30+,31+,32-,33+/m1/s1

InChI Key

XKNNLKAOFMYXTB-WBJGRYHHSA-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
Philinopsis speciosa	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
Alpha-amino acid ester
Macrolactam
Macrolide
Alpha-amino acid or derivatives
Dicarboxylic acid or derivatives
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Carboxylic acid derivative
Acetylide
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organopnictogen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen 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	4.41	ALOGPS
logP	6.34	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	5.21	ChemAxon
pKa (Strongest Basic)	1.64	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	146.12 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	193.66 m³·mol⁻¹	ChemAxon
Polarizability	79.14 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

162996987

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Xiang R, Li M, Gu Z, Liu H, Zeng H, Peng J: Chronic endometritis positively correlates with the aggravation of intrauterine adhesions but has limited effects on reproductive prognosis with antibiotic application. Int J Gynaecol Obstet. 2022 Sep 1. doi: 10.1002/ijgo.14434. [PubMed:36049892 ]
Li M, Yue C: Abnormal uterine artery Doppler ultrasound during gestational 21-23 weeks associated with preeclampsia. Int J Gynaecol Obstet. 2022 Sep 1. doi: 10.1002/ijgo.14435. [PubMed:36049891 ]
Meyer R, Weisz B, Eilenberg R, Tsadok MA, Uziel M, Sivan E, Mazaki-Tovi S, Tsur A: Utilizing Machine Learning to Predict Unplanned Cesarean Delivery. Int J Gynaecol Obstet. 2022 Sep 1. doi: 10.1002/ijgo.14433. [PubMed:36049888 ]
Crockett C, Lorimer C: OncoFlash - Research Updates in a Flash! (September Edition). Clin Oncol (R Coll Radiol). 2022 Sep;34(9):551-553. doi: 10.1016/j.clon.2022.07.009. [PubMed:36049887 ]
Authors unspecified: Corrigendum. Low Urin Tract Symptoms. 2022 Sep;14(5):405. doi: 10.1111/luts.12458. [PubMed:36049886 ]
LOTUS database [Link]

Showing NP-Card for (3s,6r,7s,10s,13r,16s,21as)-3,13-bis[(2r)-butan-2-yl]-16-[(2s)-butan-2-yl]-8-hydroxy-10-isopropyl-2,7,12-trimethyl-6-(pent-4-yn-1-yl)-3h,6h,7h,10h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,11,14,17-pentone (NP0153213)

MOL for NP0153213 ((3s,6r,7s,10s,13r,16s,21as)-3,13-bis[(2r)-butan-2-yl]-16-[(2s)-butan-2-yl]-8-hydroxy-10-isopropyl-2,7,12-trimethyl-6-(pent-4-yn-1-yl)-3h,6h,7h,10h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,11,14,17-pentone)

3D MOL for NP0153213 ((3s,6r,7s,10s,13r,16s,21as)-3,13-bis[(2r)-butan-2-yl]-16-[(2s)-butan-2-yl]-8-hydroxy-10-isopropyl-2,7,12-trimethyl-6-(pent-4-yn-1-yl)-3h,6h,7h,10h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,11,14,17-pentone)

3D SDF for NP0153213 ((3s,6r,7s,10s,13r,16s,21as)-3,13-bis[(2r)-butan-2-yl]-16-[(2s)-butan-2-yl]-8-hydroxy-10-isopropyl-2,7,12-trimethyl-6-(pent-4-yn-1-yl)-3h,6h,7h,10h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,11,14,17-pentone)

3D-SDF for NP0153213 ((3s,6r,7s,10s,13r,16s,21as)-3,13-bis[(2r)-butan-2-yl]-16-[(2s)-butan-2-yl]-8-hydroxy-10-isopropyl-2,7,12-trimethyl-6-(pent-4-yn-1-yl)-3h,6h,7h,10h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,11,14,17-pentone)

PDB for NP0153213 ((3s,6r,7s,10s,13r,16s,21as)-3,13-bis[(2r)-butan-2-yl]-16-[(2s)-butan-2-yl]-8-hydroxy-10-isopropyl-2,7,12-trimethyl-6-(pent-4-yn-1-yl)-3h,6h,7h,10h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,11,14,17-pentone)

3D PDB for NP0153213 ((3s,6r,7s,10s,13r,16s,21as)-3,13-bis[(2r)-butan-2-yl]-16-[(2s)-butan-2-yl]-8-hydroxy-10-isopropyl-2,7,12-trimethyl-6-(pent-4-yn-1-yl)-3h,6h,7h,10h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,11,14,17-pentone)

SMILES for NP0153213 ((3s,6r,7s,10s,13r,16s,21as)-3,13-bis[(2r)-butan-2-yl]-16-[(2s)-butan-2-yl]-8-hydroxy-10-isopropyl-2,7,12-trimethyl-6-(pent-4-yn-1-yl)-3h,6h,7h,10h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,11,14,17-pentone)

INCHI for NP0153213 ((3s,6r,7s,10s,13r,16s,21as)-3,13-bis[(2r)-butan-2-yl]-16-[(2s)-butan-2-yl]-8-hydroxy-10-isopropyl-2,7,12-trimethyl-6-(pent-4-yn-1-yl)-3h,6h,7h,10h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,11,14,17-pentone)

Structure for NP0153213 ((3s,6r,7s,10s,13r,16s,21as)-3,13-bis[(2r)-butan-2-yl]-16-[(2s)-butan-2-yl]-8-hydroxy-10-isopropyl-2,7,12-trimethyl-6-(pent-4-yn-1-yl)-3h,6h,7h,10h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,11,14,17-pentone)

3D Structure for NP0153213 ((3s,6r,7s,10s,13r,16s,21as)-3,13-bis[(2r)-butan-2-yl]-16-[(2s)-butan-2-yl]-8-hydroxy-10-isopropyl-2,7,12-trimethyl-6-(pent-4-yn-1-yl)-3h,6h,7h,10h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-f]1,10-dioxa-4,7,13,16-tetraazacyclononadecane-1,4,11,14,17-pentone)