NP-MRD: Showing NP-Card for (3s,6r,9s,15as)-9-[(2s)-butan-2-yl]-1,4,7-trihydroxy-6-[(4-methoxyphenyl)methyl]-3-{6-[(2s)-oxiran-2-yl]-6-oxohexyl}-3h,6h,9h,12h,13h,14h,15h,15ah-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-10-one (NP0315047)

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Record Information

Version

2.0

Created at

2022-09-11 13:29:05 UTC

Updated at

2022-09-11 13:29:05 UTC

NP-MRD ID

NP0315047

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,6r,9s,15as)-9-[(2s)-butan-2-yl]-1,4,7-trihydroxy-6-[(4-methoxyphenyl)methyl]-3-{6-[(2s)-oxiran-2-yl]-6-oxohexyl}-3h,6h,9h,12h,13h,14h,15h,15ah-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-10-one

Description

Cyl-2 belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. (3s,6r,9s,15as)-9-[(2s)-butan-2-yl]-1,4,7-trihydroxy-6-[(4-methoxyphenyl)methyl]-3-{6-[(2s)-oxiran-2-yl]-6-oxohexyl}-3h,6h,9h,12h,13h,14h,15h,15ah-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-10-one was first documented in 2022 (PMID: 35186154). Based on a literature review very few articles have been published on Cyl-2.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112215292D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309112215292D          

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   -1.7309   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934   -1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9059   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2059   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4750   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618   -2.2539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5868   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1730    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  5  3  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 11 18  1  0  0  0  0
  9 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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 30 28  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 32  1  0  0  0  0
 22 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  4  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  1  0  0  0
 41 42  1  0  0  0  0
  5 42  1  0  0  0  0
 42 43  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0315047

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@@H]1N=C(O)[C@@H](CC2=CC=C(OC)C=C2)N=C(O)[C@H](CCCCCC(=O)[C@@H]2CO2)N=C(O)[C@@H]2CCCCN2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H46N4O7/c1-4-20(2)28-32(41)36-17-9-8-11-25(36)31(40)33-23(10-6-5-7-12-26(37)27-19-43-27)29(38)34-24(30(39)35-28)18-21-13-15-22(42-3)16-14-21/h13-16,20,23-25,27-28H,4-12,17-19H2,1-3H3,(H,33,40)(H,34,38)(H,35,39)/t20-,23-,24+,25-,27-,28-/m0/s1

> <INCHI_KEY>
WANLLPADDCXPGO-NYCRRLSRSA-N

> <FORMULA>
C32H46N4O7

> <MOLECULAR_WEIGHT>
598.741

> <EXACT_MASS>
598.336649837

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
65.02745201550245

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6R,9S,15aS)-9-[(2S)-butan-2-yl]-1,4,7-trihydroxy-6-[(4-methoxyphenyl)methyl]-3-{6-[(2S)-oxiran-2-yl]-6-oxohexyl}-3H,6H,9H,10H,12H,13H,14H,15H,15aH-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-10-one

> <JCHEM_LOGP>
2.4566015558155265

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.437163746012197

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.121022126113365

> <JCHEM_PKA_STRONGEST_BASIC>
7.206293432640858

> <JCHEM_POLAR_SURFACE_AREA>
156.91000000000003

> <JCHEM_REFRACTIVITY>
160.0978

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6R,9S,15aS)-9-[(2S)-butan-2-yl]-1,4,7-trihydroxy-6-[(4-methoxyphenyl)methyl]-3-{6-[(2S)-oxiran-2-yl]-6-oxohexyl}-3H,6H,9H,12H,13H,14H,15H,15aH-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-10-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.922   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.588   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.255   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.255   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.921   0.770   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.921  -0.770   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.691  -2.104   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.231  -2.104   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.921  -3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.691  -4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.231  -4.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  -6.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.541  -6.105   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.311  -4.771   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -7.851  -4.771   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -8.621  -3.437   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.541  -3.437   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001  -3.437   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       0.619  -3.437   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       1.953  -4.207   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.953  -5.747   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.286  -3.437   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.620  -4.207   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.954  -3.437   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.287  -4.207   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.621  -3.437   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.955  -4.207   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.288  -3.437   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.288  -1.897   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      12.622  -4.207   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.162  -4.207   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      13.392  -5.541   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0       3.286  -1.897   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       4.056  -0.564   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.596  -0.564   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.286   0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.056   2.104   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.746   3.437   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       1.746   0.770   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       0.413   1.540   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.413   3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   42                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   19                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18                                                       
CONECT   18   17   11                                                       
CONECT   19    9   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   33                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30   32                                                       
CONECT   32   31   30                                                       
CONECT   33   22   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36   42                                                  
CONECT   42   41    5   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

View in JSmol

Synonyms

Value	Source
Cyclo(O-methyltyrosine-L-isoleucine-L-pipecolic acid-2-amino-8-oxo-9,10-epoxydecanoic acid)	MeSH

Chemical Formula

C₃₂H₄₆N₄O₇

Average Mass

598.7410 Da

Monoisotopic Mass

598.33665 Da

IUPAC Name

(3S,6R,9S,15aS)-9-[(2S)-butan-2-yl]-1,4,7-trihydroxy-6-[(4-methoxyphenyl)methyl]-3-{6-[(2S)-oxiran-2-yl]-6-oxohexyl}-3H,6H,9H,10H,12H,13H,14H,15H,15aH-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-10-one

Traditional Name

(3S,6R,9S,15aS)-9-[(2S)-butan-2-yl]-1,4,7-trihydroxy-6-[(4-methoxyphenyl)methyl]-3-{6-[(2S)-oxiran-2-yl]-6-oxohexyl}-3H,6H,9H,12H,13H,14H,15H,15aH-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-10-one

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1N=C(O)[C@@H](CC2=CC=C(OC)C=C2)N=C(O)[C@H](CCCCCC(=O)[C@@H]2CO2)N=C(O)[C@@H]2CCCCN2C1=O

InChI Identifier

InChI=1S/C32H46N4O7/c1-4-20(2)28-32(41)36-17-9-8-11-25(36)31(40)33-23(10-6-5-7-12-26(37)27-19-43-27)29(38)34-24(30(39)35-28)18-21-13-15-22(42-3)16-14-21/h13-16,20,23-25,27-28H,4-12,17-19H2,1-3H3,(H,33,40)(H,34,38)(H,35,39)/t20-,23-,24+,25-,27-,28-/m0/s1

InChI Key

WANLLPADDCXPGO-NYCRRLSRSA-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 oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
Phenol ether
Methoxybenzene
Phenoxy compound
Anisole
Alkyl aryl ether
Benzenoid
Piperidine
Monocyclic benzene moiety
Monosaccharide
Tertiary carboxylic acid amide
Ketone
Secondary carboxylic acid amide
Lactam
Carboxamide group
Oxacycle
Azacycle
Dialkyl ether
Oxirane
Ether
Organoheterocyclic compound
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	2.46	ChemAxon
pKa (Strongest Acidic)	1.12	ChemAxon
pKa (Strongest Basic)	7.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	160.1 m³·mol⁻¹	ChemAxon
Polarizability	65.03 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00034940

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

12917728

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Servatius P, Kazmaier U: Synthesis and late stage modifications of Cyl derivatives. Beilstein J Org Chem. 2022 Feb 4;18:174-181. doi: 10.3762/bjoc.18.19. eCollection 2022. [PubMed:35186154 ]
LOTUS database [Link]

Showing NP-Card for (3s,6r,9s,15as)-9-[(2s)-butan-2-yl]-1,4,7-trihydroxy-6-[(4-methoxyphenyl)methyl]-3-{6-[(2s)-oxiran-2-yl]-6-oxohexyl}-3h,6h,9h,12h,13h,14h,15h,15ah-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-10-one (NP0315047)

MOL for NP0315047 ((3s,6r,9s,15as)-9-[(2s)-butan-2-yl]-1,4,7-trihydroxy-6-[(4-methoxyphenyl)methyl]-3-{6-[(2s)-oxiran-2-yl]-6-oxohexyl}-3h,6h,9h,12h,13h,14h,15h,15ah-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-10-one)

3D MOL for NP0315047 ((3s,6r,9s,15as)-9-[(2s)-butan-2-yl]-1,4,7-trihydroxy-6-[(4-methoxyphenyl)methyl]-3-{6-[(2s)-oxiran-2-yl]-6-oxohexyl}-3h,6h,9h,12h,13h,14h,15h,15ah-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-10-one)

3D SDF for NP0315047 ((3s,6r,9s,15as)-9-[(2s)-butan-2-yl]-1,4,7-trihydroxy-6-[(4-methoxyphenyl)methyl]-3-{6-[(2s)-oxiran-2-yl]-6-oxohexyl}-3h,6h,9h,12h,13h,14h,15h,15ah-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-10-one)

3D-SDF for NP0315047 ((3s,6r,9s,15as)-9-[(2s)-butan-2-yl]-1,4,7-trihydroxy-6-[(4-methoxyphenyl)methyl]-3-{6-[(2s)-oxiran-2-yl]-6-oxohexyl}-3h,6h,9h,12h,13h,14h,15h,15ah-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-10-one)

PDB for NP0315047 ((3s,6r,9s,15as)-9-[(2s)-butan-2-yl]-1,4,7-trihydroxy-6-[(4-methoxyphenyl)methyl]-3-{6-[(2s)-oxiran-2-yl]-6-oxohexyl}-3h,6h,9h,12h,13h,14h,15h,15ah-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-10-one)

3D PDB for NP0315047 ((3s,6r,9s,15as)-9-[(2s)-butan-2-yl]-1,4,7-trihydroxy-6-[(4-methoxyphenyl)methyl]-3-{6-[(2s)-oxiran-2-yl]-6-oxohexyl}-3h,6h,9h,12h,13h,14h,15h,15ah-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-10-one)

SMILES for NP0315047 ((3s,6r,9s,15as)-9-[(2s)-butan-2-yl]-1,4,7-trihydroxy-6-[(4-methoxyphenyl)methyl]-3-{6-[(2s)-oxiran-2-yl]-6-oxohexyl}-3h,6h,9h,12h,13h,14h,15h,15ah-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-10-one)

INCHI for NP0315047 ((3s,6r,9s,15as)-9-[(2s)-butan-2-yl]-1,4,7-trihydroxy-6-[(4-methoxyphenyl)methyl]-3-{6-[(2s)-oxiran-2-yl]-6-oxohexyl}-3h,6h,9h,12h,13h,14h,15h,15ah-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-10-one)

Structure for NP0315047 ((3s,6r,9s,15as)-9-[(2s)-butan-2-yl]-1,4,7-trihydroxy-6-[(4-methoxyphenyl)methyl]-3-{6-[(2s)-oxiran-2-yl]-6-oxohexyl}-3h,6h,9h,12h,13h,14h,15h,15ah-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-10-one)

3D Structure for NP0315047 ((3s,6r,9s,15as)-9-[(2s)-butan-2-yl]-1,4,7-trihydroxy-6-[(4-methoxyphenyl)methyl]-3-{6-[(2s)-oxiran-2-yl]-6-oxohexyl}-3h,6h,9h,12h,13h,14h,15h,15ah-pyrido[1,2-a]1,4,7,10-tetraazacyclododecan-10-one)