NP-MRD: Showing NP-Card for (3r,6r,9s,12r,15s,18s,21r)-9,21-bis(furan-3-ylmethyl)-8,14,17,20-tetrahydroxy-12,15,18-triisopropyl-1,3,4,10-tetramethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-7,13,16,19-tetraene-2,5,11-trione (NP0306846)

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Record Information

Version

2.0

Created at

2022-09-10 23:35:07 UTC

Updated at

2022-09-10 23:35:07 UTC

NP-MRD ID

NP0306846

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r,6r,9s,12r,15s,18s,21r)-9,21-bis(furan-3-ylmethyl)-8,14,17,20-tetrahydroxy-12,15,18-triisopropyl-1,3,4,10-tetramethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-7,13,16,19-tetraene-2,5,11-trione

Description

(3R,6R,9S,12R,15S,18S,21R)-9,21-bis[(furan-3-yl)methyl]-8,14,17,20-tetrahydroxy-1,3,4,10-tetramethyl-6-(2-methylpropyl)-12,15,18-tris(propan-2-yl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-7,13,16,19-tetraene-2,5,11-trione belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Based on a literature review very few articles have been published on (3R,6R,9S,12R,15S,18S,21R)-9,21-bis[(furan-3-yl)methyl]-8,14,17,20-tetrahydroxy-1,3,4,10-tetramethyl-6-(2-methylpropyl)-12,15,18-tris(propan-2-yl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-7,13,16,19-tetraene-2,5,11-trione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112201352D          

 57 59  0  0  1  0            999 V2000
   -6.1152    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3472    0.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2242   -0.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7022    0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8251    1.7758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1801    2.2902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    1.0527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    2.2902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0367    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -0.2169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041    0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    3.1152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4328    3.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6275    5.9563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0923    6.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7343    7.3812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9150    6.5763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3797    7.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2024    7.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0218    8.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2729    5.8330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0956    5.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4536    6.6379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5604    5.2130    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -7.7410    6.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5528    6.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6635    6.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9202    7.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3501    6.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2024    4.4697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3866    4.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5679    4.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0815    2.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7161    2.8930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2381    1.5628    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  6  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  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  4  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  4  0  0  0
 32 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  4  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  1  0  0  0  0
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 54 56  1  0  0  0  0
  5 56  1  0  0  0  0
 56 57  2  0  0  0  0
M  END

     RDKit          3D

120122  0  0  0  0  0  0  0  0999 V2000
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   -2.8070    0.4557    0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4554   -0.1720    0.2345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7891   -0.5960    0.1101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2144   -0.3806   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0705    0.1684    0.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6404    1.4135    0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3503    0.3967    2.7236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5533   -0.4484    2.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4526   -1.7820    0.9601 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2783   -3.0909    0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1148   -3.9250    1.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168   -3.7287   -0.4128 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5564   -3.3918   -1.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8889   -3.8176   -2.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0306846

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H63N7O9/c1-22(2)17-29-40(54)46(10)26(9)39(53)47(11)31(19-28-14-16-57-21-28)36(50)43-32(23(3)4)37(51)44-33(24(5)6)38(52)45-34(25(7)8)41(55)48(12)30(35(49)42-29)18-27-13-15-56-20-27/h13-16,20-26,29-34H,17-19H2,1-12H3,(H,42,49)(H,43,50)(H,44,51)(H,45,52)/t26-,29-,30+,31-,32+,33+,34-/m1/s1

> <INCHI_KEY>
KYPFAYLQBMKQJL-QIYZOWRLSA-N

> <FORMULA>
C41H63N7O9

> <MOLECULAR_WEIGHT>
797.995

> <EXACT_MASS>
797.468726637

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
85.76786585016313

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,6R,9S,12R,15S,18S,21R)-9,21-bis[(furan-3-yl)methyl]-8,14,17,20-tetrahydroxy-1,3,4,10-tetramethyl-6-(2-methylpropyl)-12,15,18-tris(propan-2-yl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-7,13,16,19-tetraene-2,5,11-trione

> <JCHEM_LOGP>
5.70355132

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.8483202539057357

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3325435582312415

> <JCHEM_PKA_STRONGEST_BASIC>
1.622847075093866

> <JCHEM_POLAR_SURFACE_AREA>
217.57

> <JCHEM_REFRACTIVITY>
212.78390000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R,6R,9S,12R,15S,18S,21R)-9,21-bis(furan-3-ylmethyl)-8,14,17,20-tetrahydroxy-12,15,18-triisopropyl-1,3,4,10-tetramethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-7,13,16,19-tetraene-2,5,11-trione

> <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     -11.415   1.394   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.981   0.832   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.752  -0.691   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.777   1.792   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.007   3.315   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -7.803   4.275   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -6.469   3.505   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -6.469   1.965   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.136   4.275   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.802   3.505   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.802   1.965   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.556   1.060   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.032  -0.405   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.572  -0.405   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.048   1.060   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -5.136   5.815   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -6.408   6.683   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.702   6.378   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.498   5.417   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.472   7.900   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.039   8.463   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.809   9.986   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.835   7.503   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -4.676   8.861   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -4.223  10.332   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.721  10.675   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.270  11.461   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.816  12.933   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.864  14.062   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.315  13.275   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      -6.771  11.118   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      -7.639  12.391   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.971  13.778   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -9.175  12.276   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -10.042  13.548   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -11.578  13.433   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.374  14.936   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      -9.843  10.888   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0     -11.378  11.003   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -12.047  12.391   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -12.246   9.731   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -13.782   9.846   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -14.450  11.233   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -15.965  11.508   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -16.172  13.035   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -14.784  13.703   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -13.720  12.590   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0     -11.578   8.343   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0     -10.055   8.114   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -12.625   7.215   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -14.127   7.557   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -12.171   5.743   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -13.219   4.614   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0     -10.670   5.400   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0      -9.541   6.448   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -10.440   3.877   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0     -11.644   2.917   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   56                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   11                                                       
CONECT   16    9   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   24                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   20   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   31                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   27   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   38                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   34   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   48                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   47                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   43                                                       
CONECT   48   41   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54    5   57                                                  
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₆₃N₇O₉

Average Mass

797.9950 Da

Monoisotopic Mass

797.46873 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)C[C@H]1N=C(O)[C@H](CC2=COC=C2)N(C)C(=O)[C@H](N=C(O)[C@@H](N=C(O)[C@@H](N=C(O)[C@@H](CC2=COC=C2)N(C)C(=O)[C@@H](C)N(C)C1=O)C(C)C)C(C)C)C(C)C

InChI Identifier

InChI=1S/C41H63N7O9/c1-22(2)17-29-40(54)46(10)26(9)39(53)47(11)31(19-28-14-16-57-21-28)36(50)43-32(23(3)4)37(51)44-33(24(5)6)38(52)45-34(25(7)8)41(55)48(12)30(35(49)42-29)18-27-13-15-56-20-27/h13-16,20-26,29-34H,17-19H2,1-12H3,(H,42,49)(H,43,50)(H,44,51)(H,45,52)/t26-,29-,30+,31-,32+,33+,34-/m1/s1

InChI Key

KYPFAYLQBMKQJL-QIYZOWRLSA-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 peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
Furan
Tertiary carboxylic acid amide
Heteroaromatic compound
Cyclic carboximidic acid
Carboxamide group
Lactam
Oxacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Organoheterocyclic compound
Azacycle
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
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

163005837

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3r,6r,9s,12r,15s,18s,21r)-9,21-bis(furan-3-ylmethyl)-8,14,17,20-tetrahydroxy-12,15,18-triisopropyl-1,3,4,10-tetramethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-7,13,16,19-tetraene-2,5,11-trione (NP0306846)

MOL for NP0306846 ((3r,6r,9s,12r,15s,18s,21r)-9,21-bis(furan-3-ylmethyl)-8,14,17,20-tetrahydroxy-12,15,18-triisopropyl-1,3,4,10-tetramethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-7,13,16,19-tetraene-2,5,11-trione)

3D MOL for NP0306846 ((3r,6r,9s,12r,15s,18s,21r)-9,21-bis(furan-3-ylmethyl)-8,14,17,20-tetrahydroxy-12,15,18-triisopropyl-1,3,4,10-tetramethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-7,13,16,19-tetraene-2,5,11-trione)

3D SDF for NP0306846 ((3r,6r,9s,12r,15s,18s,21r)-9,21-bis(furan-3-ylmethyl)-8,14,17,20-tetrahydroxy-12,15,18-triisopropyl-1,3,4,10-tetramethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-7,13,16,19-tetraene-2,5,11-trione)

3D-SDF for NP0306846 ((3r,6r,9s,12r,15s,18s,21r)-9,21-bis(furan-3-ylmethyl)-8,14,17,20-tetrahydroxy-12,15,18-triisopropyl-1,3,4,10-tetramethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-7,13,16,19-tetraene-2,5,11-trione)

PDB for NP0306846 ((3r,6r,9s,12r,15s,18s,21r)-9,21-bis(furan-3-ylmethyl)-8,14,17,20-tetrahydroxy-12,15,18-triisopropyl-1,3,4,10-tetramethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-7,13,16,19-tetraene-2,5,11-trione)

3D PDB for NP0306846 ((3r,6r,9s,12r,15s,18s,21r)-9,21-bis(furan-3-ylmethyl)-8,14,17,20-tetrahydroxy-12,15,18-triisopropyl-1,3,4,10-tetramethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-7,13,16,19-tetraene-2,5,11-trione)

SMILES for NP0306846 ((3r,6r,9s,12r,15s,18s,21r)-9,21-bis(furan-3-ylmethyl)-8,14,17,20-tetrahydroxy-12,15,18-triisopropyl-1,3,4,10-tetramethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-7,13,16,19-tetraene-2,5,11-trione)

INCHI for NP0306846 ((3r,6r,9s,12r,15s,18s,21r)-9,21-bis(furan-3-ylmethyl)-8,14,17,20-tetrahydroxy-12,15,18-triisopropyl-1,3,4,10-tetramethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-7,13,16,19-tetraene-2,5,11-trione)

Structure for NP0306846 ((3r,6r,9s,12r,15s,18s,21r)-9,21-bis(furan-3-ylmethyl)-8,14,17,20-tetrahydroxy-12,15,18-triisopropyl-1,3,4,10-tetramethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-7,13,16,19-tetraene-2,5,11-trione)

3D Structure for NP0306846 ((3r,6r,9s,12r,15s,18s,21r)-9,21-bis(furan-3-ylmethyl)-8,14,17,20-tetrahydroxy-12,15,18-triisopropyl-1,3,4,10-tetramethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-7,13,16,19-tetraene-2,5,11-trione)