NP-MRD: Showing NP-Card for Nephilatoxin 3 (NP0068107)

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Record Information

Version

2.0

Created at

2022-04-28 13:06:32 UTC

Updated at

2022-04-28 13:06:32 UTC

NP-MRD ID

NP0068107

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nephilatoxin 3

Description

(2S)-2-{[(2S)-5-amino-1-hydroxy-2-{[1-hydroxy-2-(4-hydroxy-1H-indol-3-yl)ethylidene]amino}pentylidene]amino}-N-{5-[(3-{[4-({3-[(4-aminobutyl)amino]-1-hydroxypropylidene}amino)butyl]amino}-1-hydroxypropylidene)amino]pentyl}butanediimidic acid belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Nephilatoxin 3 is found in Nephila clavata. Based on a literature review very few articles have been published on (2S)-2-{[(2S)-5-amino-1-hydroxy-2-{[1-hydroxy-2-(4-hydroxy-1H-indol-3-yl)ethylidene]amino}pentylidene]amino}-N-{5-[(3-{[4-({3-[(4-aminobutyl)amino]-1-hydroxypropylidene}amino)butyl]amino}-1-hydroxypropylidene)amino]pentyl}butanediimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282215062D          

 56 57  0  0  1  0            999 V2000
   -7.1140   -4.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3746   -4.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6880   -4.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7408   -3.3818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9486   -4.5710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2620   -4.1136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3148   -3.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6282   -2.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6810   -2.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9944   -1.5522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5226   -4.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4698   -5.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8360   -4.0221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966   -4.3880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0437   -5.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3043   -5.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6177   -5.1198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2515   -6.4006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100   -3.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4628   -3.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6705   -4.2965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0161   -3.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7555   -4.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421   -3.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1815   -4.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8681   -3.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075   -4.0221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2941   -3.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2413   -2.7414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0335   -3.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7201   -3.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4595   -3.8391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1461   -3.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8855   -3.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5721   -3.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3115   -3.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9981   -3.1988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7375   -3.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7904   -4.3880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4241   -3.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1636   -3.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8501   -3.0158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5896   -3.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2762   -2.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0156   -3.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7022   -2.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4416   -3.1988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2526   -3.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0689   -3.3638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4348   -4.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8446   -4.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0488   -5.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8432   -5.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4333   -5.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2291   -4.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4587   -6.0555    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  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  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
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
  1 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
  1 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 50 55  2  0  0  0  0
 52 56  1  0  0  0  0
M  END

     RDKit          3D

121122  0  0  0  0  0  0  0  0999 V2000
   16.4885    3.4578    0.0545 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1942    2.8581    1.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8816    2.1428    1.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8501    1.0100    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4486    0.4026    0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2907   -0.6969   -0.4776 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3240   -0.4966   -1.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2388    0.2364   -2.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8877   -0.3123   -2.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6540   -1.1995   -1.5771 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8045    0.1175   -3.2516 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4725   -0.4279   -3.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9236   -0.1266   -1.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5133   -0.6929   -1.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4853   -2.1631   -1.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2234   -2.7757   -1.5370 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5471   -2.6117   -0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7892   -1.3260   -0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2037   -1.2138    1.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5365   -2.0358    2.1208 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2801   -0.1909    1.5661 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6978   -0.0036    2.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473   -1.1109    3.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2049   -1.7493    2.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029   -0.9644    2.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337    0.0551    1.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5951    0.7672    1.2597 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5696   -2.4299   -0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5274   -3.5702   -0.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2685   -3.8766    0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1023   -2.8514    1.0184 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1488   -0.7709   -1.5651 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4085   -0.2168   -1.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6891   -0.0412   -0.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4182    0.1730   -2.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6343    0.7249   -1.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6639   -1.6124   -0.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5354   -1.5040   -2.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5439    0.3927   -3.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2065    1.2766   -2.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0041    0.8561   -3.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7838    0.9880   -1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5489   -0.4408   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0689   -2.3340    1.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5639    0.8276    1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1150   -0.4684    0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6059    1.8293    1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0857    1.4343   -0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1438    1.2475    2.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4673    2.4884    1.8450 H   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>
NP0068107

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NCCCCNCCC(=O)NCCCCNCCC(=O)NCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN)NC(=O)CC1=CNC2=CC=CC(O)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C38H65N11O7/c39-15-2-5-17-42-22-13-34(53)45-20-7-6-18-43-23-14-33(52)44-19-3-1-4-21-46-37(55)30(25-32(41)51)49-38(56)29(11-9-16-40)48-35(54)24-27-26-47-28-10-8-12-31(50)36(27)28/h8,10,12,26,29-30,42-43,47,50H,1-7,9,11,13-25,39-40H2,(H2,41,51)(H,44,52)(H,45,53)(H,46,55)(H,48,54)(H,49,56)/t29-,30-/m0/s1

> <INCHI_KEY>
XQZUZESKBCMJOG-KYJUHHDHSA-N

> <FORMULA>
C38H65N11O7

> <MOLECULAR_WEIGHT>
788.008

> <EXACT_MASS>
787.506843477

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
88.75196008880994

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-5-amino-2-[2-(4-hydroxy-1H-indol-3-yl)acetamido]pentanamido]-N-(5-{3-[(4-{3-[(4-aminobutyl)amino]propanamido}butyl)amino]propanamido}pentyl)butanediamide

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-4.679772564964087

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA>
12.354269370474022

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.327191745392819

> <JCHEM_PKA_STRONGEST_BASIC>
10.51326523569993

> <JCHEM_POLAR_SURFACE_AREA>
300.71000000000004

> <JCHEM_REFRACTIVITY>
213.85089999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-5-amino-2-[2-(4-hydroxy-1H-indol-3-yl)acetamido]pentanamido]-N-(5-{3-[(4-{3-[(4-aminobutyl)amino]propanamido}butyl)amino]propanamido}pentyl)succinamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0     -13.279  -8.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.899  -8.703   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.618  -7.849   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0     -10.716  -6.313   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      -9.237  -8.532   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -7.956  -7.679   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.054  -6.142   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.773  -5.288   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.871  -3.751   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -5.590  -2.897   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -6.575  -8.362   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -6.477  -9.899   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      -5.294  -7.508   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -3.914  -8.191   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.815  -9.728   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.435 -10.411   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.153  -9.557   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      -2.336 -11.948   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -2.632  -7.337   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.731  -5.800   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      -1.252  -8.020   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       0.030  -7.166   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.410  -7.849   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.692  -6.996   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.072  -7.679   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.354  -6.825   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       6.734  -7.508   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       8.016  -6.654   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.917  -5.117   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.396  -7.337   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.678  -6.483   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      12.058  -7.166   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      13.339  -6.313   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.720  -6.996   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.001  -6.142   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.382  -6.825   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      18.663  -5.971   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      20.043  -6.654   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      20.142  -8.191   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      21.325  -5.800   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.705  -6.483   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      23.987  -5.630   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      25.367  -6.313   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      26.649  -5.459   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      28.029  -6.142   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      29.311  -5.288   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      30.691  -5.971   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0     -13.538  -6.502   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0     -15.062  -6.279   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0     -15.745  -7.659   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -14.643  -8.735   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -15.024 -10.227   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -16.507 -10.643   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -17.609  -9.567   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -17.228  -8.075   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -13.923 -11.304   0.000  0.00  0.00           O+0
CONECT    1    2   48   51                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    6   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   14   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
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                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48    1   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   55                                                  
CONECT   51   50    1   52                                                  
CONECT   52   51   53   56                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   50                                                       
CONECT   56   52                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  114    0
END

View in JSmol

Synonyms

Value	Source
(2S)-2-{[(2S)-5-amino-1-hydroxy-2-{[1-hydroxy-2-(4-hydroxy-1H-indol-3-yl)ethylidene]amino}pentylidene]amino}-N-{5-[(3-{[4-({3-[(4-aminobutyl)amino]-1-hydroxypropylidene}amino)butyl]amino}-1-hydroxypropylidene)amino]pentyl}butanediimidate	Generator

Chemical Formula

C₃₈H₆₅N₁₁O₇

Average Mass

788.0080 Da

Monoisotopic Mass

787.50684 Da

IUPAC Name

(2S)-2-[(2S)-5-amino-2-[2-(4-hydroxy-1H-indol-3-yl)acetamido]pentanamido]-N-(5-{3-[(4-{3-[(4-aminobutyl)amino]propanamido}butyl)amino]propanamido}pentyl)butanediamide

Traditional Name

(2S)-2-[(2S)-5-amino-2-[2-(4-hydroxy-1H-indol-3-yl)acetamido]pentanamido]-N-(5-{3-[(4-{3-[(4-aminobutyl)amino]propanamido}butyl)amino]propanamido}pentyl)succinamide

CAS Registry Number

Not Available

SMILES

NCCCCNCCC(=O)NCCCCNCCC(=O)NCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCN)NC(=O)CC1=CNC2=CC=CC(O)=C12

InChI Identifier

InChI=1S/C38H65N11O7/c39-15-2-5-17-42-22-13-34(53)45-20-7-6-18-43-23-14-33(52)44-19-3-1-4-21-46-37(55)30(25-32(41)51)49-38(56)29(11-9-16-40)48-35(54)24-27-26-47-28-10-8-12-31(50)36(27)28/h8,10,12,26,29-30,42-43,47,50H,1-7,9,11,13-25,39-40H2,(H2,41,51)(H,44,52)(H,45,53)(H,46,55)(H,48,54)(H,49,56)/t29-,30-/m0/s1

InChI Key

XQZUZESKBCMJOG-KYJUHHDHSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Nephila clavata	Animalia	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Hydroxyindole
3-alkylindole
Indole or derivatives
Indole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Secondary aliphatic amine
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
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	0.18	ALOGPS
logP	-4.7	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	9.33	ChemAxon
pKa (Strongest Basic)	10.51	ChemAxon
Physiological Charge	4	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	300.71 Å²	ChemAxon
Rotatable Bond Count	32	ChemAxon
Refractivity	213.85 m³·mol⁻¹	ChemAxon
Polarizability	88.75 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163068347

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Nephilatoxin 3 (NP0068107)

MOL for NP0068107 (Nephilatoxin 3)

3D MOL for NP0068107 (Nephilatoxin 3)

3D SDF for NP0068107 (Nephilatoxin 3)

3D-SDF for NP0068107 (Nephilatoxin 3)

PDB for NP0068107 (Nephilatoxin 3)

3D PDB for NP0068107 (Nephilatoxin 3)

SMILES for NP0068107 (Nephilatoxin 3)

INCHI for NP0068107 (Nephilatoxin 3)

Structure for NP0068107 (Nephilatoxin 3)

3D Structure for NP0068107 (Nephilatoxin 3)