NP-MRD: Showing NP-Card for (14s,17s,20r,23r)-14-amino-17-[(2s)-butan-2-yl]-9,15,18,21,32-pentahydroxy-2-oxa-16,19,22-triazapentacyclo[23.2.2.1³,⁷.1⁵,²⁰.1⁸,¹²]dotriaconta-1(27),3(32),4,6,8(31),9,11,15,18,21,25,28-dodecaene-23-carboxylic acid (NP0244832)

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Record Information

Version

2.0

Created at

2022-09-07 05:42:36 UTC

Updated at

2022-09-07 05:42:36 UTC

NP-MRD ID

NP0244832

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(14s,17s,20r,23r)-14-amino-17-[(2s)-butan-2-yl]-9,15,18,21,32-pentahydroxy-2-oxa-16,19,22-triazapentacyclo[23.2.2.1³,⁷.1⁵,²⁰.1⁸,¹²]dotriaconta-1(27),3(32),4,6,8(31),9,11,15,18,21,25,28-dodecaene-23-carboxylic acid

Description

(14S,17S,20R,23R)-14-amino-17-[(2S)-butan-2-yl]-9,15,18,21,32-pentahydroxy-2-oxa-16,19,22-triazapentacyclo[23.2.2.1³,⁷.1⁵,²⁰.1⁸,¹²]Dotriaconta-1(27),3,5,7(32),8,10,12(31),15,18,21,25,28-dodecaene-23-carboxylic acid 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 (14S,17S,20R,23R)-14-amino-17-[(2S)-butan-2-yl]-9,15,18,21,32-pentahydroxy-2-oxa-16,19,22-triazapentacyclo[23.2.2.1³,⁷.1⁵,²⁰.1⁸,¹²]Dotriaconta-1(27),3,5,7(32),8,10,12(31),15,18,21,25,28-dodecaene-23-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072207422D          

 45 49  0  0  1  0            999 V2000
    6.7899    9.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6907    8.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9318    8.2111    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2721    8.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8326    7.3920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5992    7.7017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2556    7.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0077    7.5387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1968    6.3777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4328    6.0664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8161    5.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6896    5.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2828    4.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0919    3.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2838    3.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0998    2.5944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6568    3.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8940    4.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7797    4.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6511    4.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9131    5.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2484    4.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5475    3.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2848    6.6887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.9689    8.6809    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  1  0  0  0
  5  3  1  1  0  0  0
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  6  7  2  0  0  0  0
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 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
  5 44  1  0  0  0  0
 44 45  1  4  0  0  0
M  END

     RDKit          3D

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   -4.1349   -2.5535    0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5644   -1.3537    1.2853 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.6632   -0.5763    0.3114 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4478   -0.1868   -0.8057 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309072207422D          

 45 49  0  0  1  0            999 V2000
    6.7899    9.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6907    8.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9318    8.2111    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2721    8.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8326    7.3920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5992    7.7017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2556    7.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0077    7.5387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1968    6.3777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4328    6.0664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8161    5.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6896    5.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2828    4.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0919    3.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2838    3.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0998    2.5944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6568    3.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8940    4.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7797    4.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6511    4.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9131    5.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2484    4.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2857    3.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0811    3.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1655    2.7468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475    3.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6837    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8439    3.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3210    4.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6755    4.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5166    4.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9769    4.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6304    5.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9566    6.5263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3168    7.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4481    7.8617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5458    6.7536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6356    6.9917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4760    6.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6239    7.7825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2848    6.6887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8695    6.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220    7.5120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1588    7.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9689    8.6809    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  1  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
  9 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  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  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  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  2  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
 41 39  1  6  0  0  0
 41 42  1  0  0  0  0
 21 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
  5 44  1  0  0  0  0
 44 45  1  4  0  0  0
M  END
> <DATABASE_ID>
NP0244832

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@@H]1N=C(O)[C@@H](N)CC2=CC=C(O)C(=C2)C2=CC3=CC(OC4=CC=C(C[C@@H](N=C(O)[C@@H](C3)N=C1O)C(O)=O)C=C4)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C33H36N4O8/c1-3-16(2)28-32(42)35-24-14-19-11-22(21-10-18(6-9-26(21)38)12-23(34)30(40)37-28)29(39)27(15-19)45-20-7-4-17(5-8-20)13-25(33(43)44)36-31(24)41/h4-11,15-16,23-25,28,38-39H,3,12-14,34H2,1-2H3,(H,35,42)(H,36,41)(H,37,40)(H,43,44)/t16-,23-,24+,25+,28-/m0/s1

> <INCHI_KEY>
LRYMXYNLAMRRTH-KKHBZOHTSA-N

> <FORMULA>
C33H36N4O8

> <MOLECULAR_WEIGHT>
616.671

> <EXACT_MASS>
616.253314135

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
62.332214988399016

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(14S,17S,20R,23R)-14-amino-17-[(2S)-butan-2-yl]-9,15,18,21,32-pentahydroxy-2-oxa-16,19,22-triazapentacyclo[23.2.2.1^{3,7}.1^{5,20}.1^{8,12}]dotriaconta-1(27),3(32),4,6,8(31),9,11,15,18,21,25,28-dodecaene-23-carboxylic acid

> <JCHEM_LOGP>
0.3578373819400388

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.111424407236846

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4066911262130177

> <JCHEM_PKA_STRONGEST_BASIC>
9.737268540828419

> <JCHEM_POLAR_SURFACE_AREA>
210.77999999999994

> <JCHEM_REFRACTIVITY>
164.63100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(14S,17S,20R,23R)-14-amino-17-[(2S)-butan-2-yl]-9,15,18,21,32-pentahydroxy-2-oxa-16,19,22-triazapentacyclo[23.2.2.1^{3,7}.1^{5,20}.1^{8,12}]dotriaconta-1(27),3(32),4,6,8(31),9,11,15,18,21,25,28-dodecaene-23-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      12.674  17.460   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.489  15.931   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.073  15.327   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.841  16.252   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.888  13.798   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      12.319  14.376   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      13.544  13.440   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      14.948  14.072   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      13.434  11.905   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      12.008  11.324   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      14.590  10.879   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.354   9.341   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.461   8.249   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.105   6.748   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.597   6.344   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      13.253   4.843   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      12.426   7.353   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.869   8.844   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.789   7.501   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.549   9.042   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.171   9.739   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.930   8.820   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.000   7.233   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.485   6.659   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.642   5.127   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.622   6.342   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.010   6.533   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.442   6.394   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.466   7.639   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.128   9.102   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.698   9.238   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.557   7.973   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.043  10.729   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.652  12.182   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.458  13.155   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.703  14.675   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       1.019  12.607   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0       4.920  13.051   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       6.489  13.012   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.765  14.527   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       7.998  12.486   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.090  11.315   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       8.254  14.022   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       9.630  14.706   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.275  16.204   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   44                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17   12                                                       
CONECT   19   17   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   42                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   19   25                                                  
CONECT   25   24                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   30   34                                                       
CONECT   34   33   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   43                                                  
CONECT   42   41   21                                                       
CONECT   43   41   44                                                       
CONECT   44   43    5   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Value	Source
(14S,17S,20R,23R)-14-Amino-17-[(2S)-butan-2-yl]-9,15,18,21,32-pentahydroxy-2-oxa-16,19,22-triazapentacyclo[23.2.2.1,.1,.1,]dotriaconta-1(27),3,5,7(32),8,10,12(31),15,18,21,25,28-dodecaene-23-carboxylate	Generator

Chemical Formula

C₃₃H₃₆N₄O₈

Average Mass

616.6710 Da

Monoisotopic Mass

616.25331 Da

IUPAC Name

(14S,17S,20R,23R)-14-amino-17-[(2S)-butan-2-yl]-9,15,18,21,32-pentahydroxy-2-oxa-16,19,22-triazapentacyclo[23.2.2.1^{3,7}.1^{5,20}.1^{8,12}]dotriaconta-1(27),3(32),4,6,8(31),9,11,15,18,21,25,28-dodecaene-23-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1N=C(O)[C@@H](N)CC2=CC=C(O)C(=C2)C2=CC3=CC(OC4=CC=C(C[C@@H](N=C(O)[C@@H](C3)N=C1O)C(O)=O)C=C4)=C2O

InChI Identifier

InChI=1S/C33H36N4O8/c1-3-16(2)28-32(42)35-24-14-19-11-22(21-10-18(6-9-26(21)38)12-23(34)30(40)37-28)29(39)27(15-19)45-20-7-4-17(5-8-20)13-25(33(43)44)36-31(24)41/h4-11,15-16,23-25,28,38-39H,3,12-14,34H2,1-2H3,(H,35,42)(H,36,41)(H,37,40)(H,43,44)/t16-,23-,24+,25+,28-/m0/s1

InChI Key

LRYMXYNLAMRRTH-KKHBZOHTSA-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
Oxyneolignan skeleton
Diaryl ether
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Benzenoid
Cyclic carboximidic acid
Amino acid
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
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	0.36	ChemAxon
pKa (Strongest Acidic)	1.41	ChemAxon
pKa (Strongest Basic)	9.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	210.78 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	164.63 m³·mol⁻¹	ChemAxon
Polarizability	62.33 Å³	ChemAxon
Number of Rings	5	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

162937761

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (14s,17s,20r,23r)-14-amino-17-[(2s)-butan-2-yl]-9,15,18,21,32-pentahydroxy-2-oxa-16,19,22-triazapentacyclo[23.2.2.1³,⁷.1⁵,²⁰.1⁸,¹²]dotriaconta-1(27),3(32),4,6,8(31),9,11,15,18,21,25,28-dodecaene-23-carboxylic acid (NP0244832)

MOL for NP0244832 ((14s,17s,20r,23r)-14-amino-17-[(2s)-butan-2-yl]-9,15,18,21,32-pentahydroxy-2-oxa-16,19,22-triazapentacyclo[23.2.2.1³,⁷.1⁵,²⁰.1⁸,¹²]dotriaconta-1(27),3(32),4,6,8(31),9,11,15,18,21,25,28-dodecaene-23-carboxylic acid)

3D MOL for NP0244832 ((14s,17s,20r,23r)-14-amino-17-[(2s)-butan-2-yl]-9,15,18,21,32-pentahydroxy-2-oxa-16,19,22-triazapentacyclo[23.2.2.1³,⁷.1⁵,²⁰.1⁸,¹²]dotriaconta-1(27),3(32),4,6,8(31),9,11,15,18,21,25,28-dodecaene-23-carboxylic acid)

3D SDF for NP0244832 ((14s,17s,20r,23r)-14-amino-17-[(2s)-butan-2-yl]-9,15,18,21,32-pentahydroxy-2-oxa-16,19,22-triazapentacyclo[23.2.2.1³,⁷.1⁵,²⁰.1⁸,¹²]dotriaconta-1(27),3(32),4,6,8(31),9,11,15,18,21,25,28-dodecaene-23-carboxylic acid)

3D-SDF for NP0244832 ((14s,17s,20r,23r)-14-amino-17-[(2s)-butan-2-yl]-9,15,18,21,32-pentahydroxy-2-oxa-16,19,22-triazapentacyclo[23.2.2.1³,⁷.1⁵,²⁰.1⁸,¹²]dotriaconta-1(27),3(32),4,6,8(31),9,11,15,18,21,25,28-dodecaene-23-carboxylic acid)

PDB for NP0244832 ((14s,17s,20r,23r)-14-amino-17-[(2s)-butan-2-yl]-9,15,18,21,32-pentahydroxy-2-oxa-16,19,22-triazapentacyclo[23.2.2.1³,⁷.1⁵,²⁰.1⁸,¹²]dotriaconta-1(27),3(32),4,6,8(31),9,11,15,18,21,25,28-dodecaene-23-carboxylic acid)

3D PDB for NP0244832 ((14s,17s,20r,23r)-14-amino-17-[(2s)-butan-2-yl]-9,15,18,21,32-pentahydroxy-2-oxa-16,19,22-triazapentacyclo[23.2.2.1³,⁷.1⁵,²⁰.1⁸,¹²]dotriaconta-1(27),3(32),4,6,8(31),9,11,15,18,21,25,28-dodecaene-23-carboxylic acid)

SMILES for NP0244832 ((14s,17s,20r,23r)-14-amino-17-[(2s)-butan-2-yl]-9,15,18,21,32-pentahydroxy-2-oxa-16,19,22-triazapentacyclo[23.2.2.1³,⁷.1⁵,²⁰.1⁸,¹²]dotriaconta-1(27),3(32),4,6,8(31),9,11,15,18,21,25,28-dodecaene-23-carboxylic acid)

INCHI for NP0244832 ((14s,17s,20r,23r)-14-amino-17-[(2s)-butan-2-yl]-9,15,18,21,32-pentahydroxy-2-oxa-16,19,22-triazapentacyclo[23.2.2.1³,⁷.1⁵,²⁰.1⁸,¹²]dotriaconta-1(27),3(32),4,6,8(31),9,11,15,18,21,25,28-dodecaene-23-carboxylic acid)

Structure for NP0244832 ((14s,17s,20r,23r)-14-amino-17-[(2s)-butan-2-yl]-9,15,18,21,32-pentahydroxy-2-oxa-16,19,22-triazapentacyclo[23.2.2.1³,⁷.1⁵,²⁰.1⁸,¹²]dotriaconta-1(27),3(32),4,6,8(31),9,11,15,18,21,25,28-dodecaene-23-carboxylic acid)

3D Structure for NP0244832 ((14s,17s,20r,23r)-14-amino-17-[(2s)-butan-2-yl]-9,15,18,21,32-pentahydroxy-2-oxa-16,19,22-triazapentacyclo[23.2.2.1³,⁷.1⁵,²⁰.1⁸,¹²]dotriaconta-1(27),3(32),4,6,8(31),9,11,15,18,21,25,28-dodecaene-23-carboxylic acid)