NP-MRD: Showing NP-Card for 3-benzyl-5,14,23,26,29-pentahydroxy-24-(1-hydroxyethyl)-12-(1h-indol-3-ylmethyl)-21-isopropyl-27-(2-methylpropyl)-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁵,¹⁹]tritriaconta-4,13,22,25,28-pentaene-2,11,20-trione (NP0293682)

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Record Information

Version

2.0

Created at

2022-09-10 01:49:09 UTC

Updated at

2022-09-10 01:49:09 UTC

NP-MRD ID

NP0293682

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-benzyl-5,14,23,26,29-pentahydroxy-24-(1-hydroxyethyl)-12-(1h-indol-3-ylmethyl)-21-isopropyl-27-(2-methylpropyl)-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁵,¹⁹]tritriaconta-4,13,22,25,28-pentaene-2,11,20-trione

Description

3-Benzyl-5,14,23,26,29-pentahydroxy-24-(1-hydroxyethyl)-12-[(1H-indol-3-yl)methyl]-27-(2-methylpropyl)-21-(propan-2-yl)-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁵,¹⁹]Tritriaconta-4,13,22,25,28-pentaene-2,11,20-trione belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. 3-benzyl-5,14,23,26,29-pentahydroxy-24-(1-hydroxyethyl)-12-(1h-indol-3-ylmethyl)-21-isopropyl-27-(2-methylpropyl)-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁵,¹⁹]tritriaconta-4,13,22,25,28-pentaene-2,11,20-trione is found in Stylissa massa. 3-Benzyl-5,14,23,26,29-pentahydroxy-24-(1-hydroxyethyl)-12-[(1H-indol-3-yl)methyl]-27-(2-methylpropyl)-21-(propan-2-yl)-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁵,¹⁹]Tritriaconta-4,13,22,25,28-pentaene-2,11,20-trione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231515422D          

 68 74  0  0  0  0            999 V2000
   10.6161   -2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1083   -1.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4688   -0.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6004    0.0040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4211    0.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9039   -0.5813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7591    0.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5445    1.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5471    1.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6389    2.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2762    1.5092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7974    2.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6127    2.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5042    2.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8399    3.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3611    4.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1755    3.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4687    3.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9475    2.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6061    3.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2254   -2.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4028   -0.2829    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  9 13  1  0  0  0  0
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M  END

     RDKit          3D

135141  0  0  0  0  0  0  0  0999 V2000
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   -6.5743   -0.5477   -1.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5853   -1.2586   -0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004231515422D          

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M  END
> <DATABASE_ID>
NP0293682

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC1NC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC(=O)C2CCCN2C(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C2CCCN2C(=O)C(NC(=O)C(NC1=O)C(C)O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C50H67N9O9/c1-28(2)24-35-43(61)56-42(30(5)60)47(65)55-41(29(3)4)50(68)59-23-13-20-40(59)46(64)54-37(26-32-27-51-34-17-10-9-16-33(32)34)49(67)58-22-12-19-39(58)45(63)53-36(25-31-14-7-6-8-15-31)48(66)57-21-11-18-38(57)44(62)52-35/h6-10,14-17,27-30,35-42,51,60H,11-13,18-26H2,1-5H3,(H,52,62)(H,53,63)(H,54,64)(H,55,65)(H,56,61)

> <INCHI_KEY>
PQHJKVOBHFTBOJ-UHFFFAOYSA-N

> <FORMULA>
C50H67N9O9

> <MOLECULAR_WEIGHT>
938.14

> <EXACT_MASS>
937.506174773

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
98.75086666359603

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-benzyl-24-(1-hydroxyethyl)-12-[(1H-indol-3-yl)methyl]-27-(2-methylpropyl)-21-(propan-2-yl)-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁵,¹⁹]tritriacontan-2,5,11,14,20,23,26,29-octone

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
1.4485299183333329

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.93298781250599

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.525732362472779

> <JCHEM_PKA_STRONGEST_BASIC>
-2.937119492133437

> <JCHEM_POLAR_SURFACE_AREA>
242.44999999999996

> <JCHEM_REFRACTIVITY>
250.4027000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-benzyl-24-(1-hydroxyethyl)-12-(1H-indol-3-ylmethyl)-21-isopropyl-27-(2-methylpropyl)-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁵,¹⁹]tritriacontan-2,5,11,14,20,23,26,29-octone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      19.817  -4.979   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.623  -4.006   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.184  -4.553   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.869  -2.486   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.675  -1.513   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      17.921   0.007   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      19.453   0.164   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      20.354  -1.085   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      20.084   1.568   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.550   2.040   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.555   3.580   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.859   4.671   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      19.182   2.817   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      20.155   4.011   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      21.677   4.247   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      19.608   5.450   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.581   6.644   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.101   6.398   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.074   7.592   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.594   7.346   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      25.142   5.907   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.169   4.713   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.648   4.959   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      18.088   5.696   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      17.931   7.228   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      19.180   8.129   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      16.527   7.859   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.055   9.325   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.515   9.330   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.424   7.635   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      15.278   6.958   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      14.084   7.931   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.848   9.452   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      12.645   7.383   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.451   8.356   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.697   9.876   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.071  10.571   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      12.835  12.093   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      11.315  12.339   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.480  13.633   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.942  13.557   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.238  12.187   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.073  10.893   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.611  10.969   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      12.399   5.863   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      10.867   5.707   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       9.966   6.956   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      10.236   4.302   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.770   3.831   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.765   2.291   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.460   1.200   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0      11.137   3.053   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      10.164   1.859   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       8.643   1.623   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      10.712   0.420   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0      12.232   0.174   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0      12.388  -1.358   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      11.139  -2.259   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      13.793  -1.989   0.000  0.00  0.00           C+0
HETATM   60  N   UNK     0      15.042  -1.087   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0      16.236  -2.060   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      15.990  -3.580   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      13.949  -3.521   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      15.354  -4.151   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      12.701  -4.422   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       9.739  -0.774   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      10.286  -2.213   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       8.219  -0.528   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   61                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    9   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   16   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   27   32                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   45                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   44                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   36   39                                                  
CONECT   45   34   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   52                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   48   53                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   66                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   63                                                  
CONECT   60   59   61                                                       
CONECT   61   60    5   62                                                  
CONECT   62   61                                                            
CONECT   63   59   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63                                                            
CONECT   66   55   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  148    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₀H₆₇N₉O₉

Average Mass

938.1400 Da

Monoisotopic Mass

937.50617 Da

IUPAC Name

3-benzyl-24-(1-hydroxyethyl)-12-[(1H-indol-3-yl)methyl]-27-(2-methylpropyl)-21-(propan-2-yl)-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁵,¹⁹]tritriacontan-2,5,11,14,20,23,26,29-octone

Traditional Name

3-benzyl-24-(1-hydroxyethyl)-12-(1H-indol-3-ylmethyl)-21-isopropyl-27-(2-methylpropyl)-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁵,¹⁹]tritriacontan-2,5,11,14,20,23,26,29-octone

CAS Registry Number

Not Available

SMILES

CC(C)CC1NC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC(=O)C2CCCN2C(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C2CCCN2C(=O)C(NC(=O)C(NC1=O)C(C)O)C(C)C

InChI Identifier

InChI=1S/C50H67N9O9/c1-28(2)24-35-43(61)56-42(30(5)60)47(65)55-41(29(3)4)50(68)59-23-13-20-40(59)46(64)54-37(26-32-27-51-34-17-10-9-16-33(32)34)49(67)58-22-12-19-39(58)45(63)53-36(25-31-14-7-6-8-15-31)48(66)57-21-11-18-38(57)44(62)52-35/h6-10,14-17,27-30,35-42,51,60H,11-13,18-26H2,1-5H3,(H,52,62)(H,53,63)(H,54,64)(H,55,65)(H,56,61)

InChI Key

PQHJKVOBHFTBOJ-UHFFFAOYSA-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
Stylissa massa	LOTUS Database	35616633

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
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Monocyclic benzene moiety
Substituted pyrrole
Benzenoid
Heteroaromatic compound
Pyrrole
Pyrrolidine
Tertiary carboxylic acid amide
Cyclic carboximidic acid
Secondary alcohol
Carboxamide group
Lactam
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Organoheterocyclic compound
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Organic oxygen compound
Organooxygen compound
Carbonyl group
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	2.44	ALOGPS
logP	1.45	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	11.53	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	242.45 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	250.4 m³·mol⁻¹	ChemAxon
Polarizability	98.75 Å³	ChemAxon
Number of Rings	7	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

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

73120516

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-benzyl-5,14,23,26,29-pentahydroxy-24-(1-hydroxyethyl)-12-(1h-indol-3-ylmethyl)-21-isopropyl-27-(2-methylpropyl)-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁵,¹⁹]tritriaconta-4,13,22,25,28-pentaene-2,11,20-trione (NP0293682)

MOL for NP0293682 (3-benzyl-5,14,23,26,29-pentahydroxy-24-(1-hydroxyethyl)-12-(1h-indol-3-ylmethyl)-21-isopropyl-27-(2-methylpropyl)-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁵,¹⁹]tritriaconta-4,13,22,25,28-pentaene-2,11,20-trione)

3D MOL for NP0293682 (3-benzyl-5,14,23,26,29-pentahydroxy-24-(1-hydroxyethyl)-12-(1h-indol-3-ylmethyl)-21-isopropyl-27-(2-methylpropyl)-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁵,¹⁹]tritriaconta-4,13,22,25,28-pentaene-2,11,20-trione)

3D SDF for NP0293682 (3-benzyl-5,14,23,26,29-pentahydroxy-24-(1-hydroxyethyl)-12-(1h-indol-3-ylmethyl)-21-isopropyl-27-(2-methylpropyl)-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁵,¹⁹]tritriaconta-4,13,22,25,28-pentaene-2,11,20-trione)

3D-SDF for NP0293682 (3-benzyl-5,14,23,26,29-pentahydroxy-24-(1-hydroxyethyl)-12-(1h-indol-3-ylmethyl)-21-isopropyl-27-(2-methylpropyl)-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁵,¹⁹]tritriaconta-4,13,22,25,28-pentaene-2,11,20-trione)

PDB for NP0293682 (3-benzyl-5,14,23,26,29-pentahydroxy-24-(1-hydroxyethyl)-12-(1h-indol-3-ylmethyl)-21-isopropyl-27-(2-methylpropyl)-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁵,¹⁹]tritriaconta-4,13,22,25,28-pentaene-2,11,20-trione)

3D PDB for NP0293682 (3-benzyl-5,14,23,26,29-pentahydroxy-24-(1-hydroxyethyl)-12-(1h-indol-3-ylmethyl)-21-isopropyl-27-(2-methylpropyl)-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁵,¹⁹]tritriaconta-4,13,22,25,28-pentaene-2,11,20-trione)

SMILES for NP0293682 (3-benzyl-5,14,23,26,29-pentahydroxy-24-(1-hydroxyethyl)-12-(1h-indol-3-ylmethyl)-21-isopropyl-27-(2-methylpropyl)-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁵,¹⁹]tritriaconta-4,13,22,25,28-pentaene-2,11,20-trione)

INCHI for NP0293682 (3-benzyl-5,14,23,26,29-pentahydroxy-24-(1-hydroxyethyl)-12-(1h-indol-3-ylmethyl)-21-isopropyl-27-(2-methylpropyl)-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁵,¹⁹]tritriaconta-4,13,22,25,28-pentaene-2,11,20-trione)

Structure for NP0293682 (3-benzyl-5,14,23,26,29-pentahydroxy-24-(1-hydroxyethyl)-12-(1h-indol-3-ylmethyl)-21-isopropyl-27-(2-methylpropyl)-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁵,¹⁹]tritriaconta-4,13,22,25,28-pentaene-2,11,20-trione)

3D Structure for NP0293682 (3-benzyl-5,14,23,26,29-pentahydroxy-24-(1-hydroxyethyl)-12-(1h-indol-3-ylmethyl)-21-isopropyl-27-(2-methylpropyl)-1,4,10,13,19,22,25,28-octaazatetracyclo[28.3.0.0⁶,¹⁰.0¹⁵,¹⁹]tritriaconta-4,13,22,25,28-pentaene-2,11,20-trione)