Np mrd loader

Showing NP-Card for Lipostrigaibol E (NP0333520)

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Record Information
Version2.0
Created at2024-06-26 08:56:21 UTC
Updated at2025-05-29 22:37:48 UTC
NP-MRD IDNP0333520
Natural Product DOIhttps://doi.org/10.57994/2976
Secondary Accession NumbersNone
Natural Product Identification
Common NameLipostrigaibol E
DescriptionLipostrigaibol E belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Based on a literature review very few articles have been published on Lipostrigaibol E.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0333520 (Lipostrigaibol E)


  Mrv2104 03102311312D          

 54 53  0  0  1  0            999 V2000
   -8.1877   -6.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7713   -6.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0086   -5.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3548   -6.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5921   -6.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9384   -6.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1757   -6.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5220   -6.7852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7593   -6.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1056   -6.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3429   -6.6594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3109   -7.1626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0736   -6.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7273   -7.3513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4900   -7.0368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5989   -6.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1825   -6.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -4.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437   -7.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9064   -7.2255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5601   -7.7287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0569   -8.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0634   -7.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8812   -7.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2139   -8.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9766   -7.9175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6303   -8.4207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5213   -9.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3930   -8.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0467   -8.6094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8094   -8.2949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9184   -7.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6811   -7.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7900   -6.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3348   -7.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4631   -8.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2258   -8.4836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8796   -8.9869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7706   -9.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4244  -10.3079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6423   -8.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2960   -9.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0587   -8.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1870   -9.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3542   -9.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019   -7.2884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1049   -9.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0348   -8.3578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6810   -6.1224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2019   -7.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2145   -7.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0668   -5.4641    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  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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
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 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  6  0  0  0
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 29 28  1  0  0  0  0
 29 30  1  6  0  0  0
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 31 32  1  0  0  0  0
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 33 34  1  0  0  0  0
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 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
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 40 39  1  1  0  0  0
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 41 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
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 38 47  2  0  0  0  0
 31 48  2  0  0  0  0
 27 49  2  0  0  0  0
 21 50  2  0  0  0  0
 14 51  2  0  0  0  0
 13 52  1  6  0  0  0
 11 53  2  0  0  0  0
  8 54  2  0  0  0  0
M  END
Download

3D MOL for NP0333520 (Lipostrigaibol E)

Download
3D SDF for NP0333520 (Lipostrigaibol E)

  Mrv2104 03102311312D          

 54 53  0  0  1  0            999 V2000
   -8.1877   -6.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7713   -6.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0086   -5.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3548   -6.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5921   -6.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9384   -6.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1757   -6.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5220   -6.7852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7593   -6.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1056   -6.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3429   -6.6594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3109   -7.1626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0736   -6.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7273   -7.3513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4900   -7.0368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5989   -6.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9452   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1825   -6.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -4.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437   -7.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9064   -7.2255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5601   -7.7287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0569   -8.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0634   -7.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8812   -7.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2139   -8.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9766   -7.9175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6303   -8.4207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5213   -9.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3930   -8.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0467   -8.6094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8094   -8.2949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9184   -7.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6811   -7.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7900   -6.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3348   -7.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4631   -8.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2258   -8.4836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8796   -8.9869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7706   -9.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4244  -10.3079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6423   -8.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2960   -9.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0587   -8.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1870   -9.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3542   -9.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019   -7.2884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1049   -9.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0348   -8.3578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6810   -6.1224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2019   -7.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2145   -7.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0668   -5.4641    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  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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
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 16 15  1  1  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 29 28  1  0  0  0  0
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 29 31  1  0  0  0  0
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 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 39  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 38 47  2  0  0  0  0
 31 48  2  0  0  0  0
 27 49  2  0  0  0  0
 21 50  2  0  0  0  0
 14 51  2  0  0  0  0
 13 52  1  6  0  0  0
 11 53  2  0  0  0  0
  8 54  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0333520

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@](C)(CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C39H73N7O8/c1-12-14-15-16-17-18-32(48)40-22-33(49)41-27(9)34(50)45-31(21-26(7)8)37(53)46-39(11,13-2)38(54)42-28(10)35(51)44-30(20-25(5)6)36(52)43-29(23-47)19-24(3)4/h24-31,47H,12-23H2,1-11H3,(H,40,48)(H,41,49)(H,42,54)(H,43,52)(H,44,51)(H,45,50)(H,46,53)/t27-,28-,29-,30-,31-,39+/m0/s1

> <INCHI_KEY>
GSQHNTISLWPYOI-OQIQEXHBSA-N

> <FORMULA>
C39H73N7O8

> <MOLECULAR_WEIGHT>
768.054

> <EXACT_MASS>
767.552062339

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
86.58285008190046

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-({[(1S)-1-{[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}-1-methylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}methyl)octanamide

> <JCHEM_LOGP>
2.7729804460000005

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.220930610435275

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.767416302694272

> <JCHEM_PKA_STRONGEST_BASIC>
-2.753785852546983

> <JCHEM_POLAR_SURFACE_AREA>
223.92999999999995

> <JCHEM_REFRACTIVITY>
207.25420000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-({[(1S)-1-{[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}-1-methylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}methyl)octanamide

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0333520 (Lipostrigaibol E)
Download
PDB for NP0333520 (Lipostrigaibol E)
HEADER    PROTEIN                                 10-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-23         0                                  
HETATM    1  C   UNK     0     -15.284 -11.257   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.860 -10.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.640 -11.609   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.216 -11.022   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.996 -11.961   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.572 -11.374   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.352 -12.313   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.928 -11.726   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -4.708 -12.666   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -3.284 -12.079   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.064 -13.018   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -0.640 -12.431   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       0.580 -13.370   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.004 -12.783   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       3.224 -13.722   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       4.648 -13.135   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.851 -11.609   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.631 -10.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.207 -11.257   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.834  -9.143   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.868 -14.075   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       7.292 -13.488   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       8.512 -14.427   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.573 -15.647   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.452 -13.207   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.978 -13.410   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.733 -15.366   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      11.156 -14.779   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      12.377 -15.719   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.173 -17.245   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.800 -15.132   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      15.021 -16.071   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      16.444 -15.484   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.648 -13.957   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.071 -13.370   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.275 -11.844   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.292 -14.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.665 -16.423   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      19.088 -15.836   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      20.309 -16.775   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.105 -18.302   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      21.325 -19.241   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      21.732 -16.188   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      22.953 -17.128   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      24.376 -16.541   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      22.749 -18.654   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      17.461 -17.950   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      14.004 -13.605   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       9.529 -16.893   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       5.665 -15.601   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       1.271 -11.429   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.377 -14.897   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -2.267 -14.544   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -5.725 -10.200   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   54                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   53                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   52                                                  
CONECT   14   13   15   51                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22   50                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25   27                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25                                                            
CONECT   27   23   28   49                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   48                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   33   39   47                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   38                                                            
CONECT   48   31                                                            
CONECT   49   27                                                            
CONECT   50   21                                                            
CONECT   51   14                                                            
CONECT   52   13                                                            
CONECT   53   11                                                            
CONECT   54    8                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  106    0
END

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3D PDB for NP0333520 (Lipostrigaibol E)
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SMILES for NP0333520 (Lipostrigaibol E)
CCCCCCCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@](C)(CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)CC(C)C
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INCHI for NP0333520 (Lipostrigaibol E)
InChI=1S/C39H73N7O8/c1-12-14-15-16-17-18-32(48)40-22-33(49)41-27(9)34(50)45-31(21-26(7)8)37(53)46-39(11,13-2)38(54)42-28(10)35(51)44-30(20-25(5)6)36(52)43-29(23-47)19-24(3)4/h24-31,47H,12-23H2,1-11H3,(H,40,48)(H,41,49)(H,42,54)(H,43,52)(H,44,51)(H,45,50)(H,46,53)/t27-,28-,29-,30-,31-,39+/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC39H73N7O8
Average Mass768.0540 Da
Monoisotopic Mass767.55206 Da
IUPAC NameN-({[(1S)-1-{[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}-1-methylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}methyl)octanamide
Traditional NameN-({[(1S)-1-{[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-1-{[(2S)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}-1-methylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}methyl)octanamide
CAS Registry NumberNot Available
SMILES
CCCCCCCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@](C)(CC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)CC(C)C
InChI Identifier
InChI=1S/C39H73N7O8/c1-12-14-15-16-17-18-32(48)40-22-33(49)41-27(9)34(50)45-31(21-26(7)8)37(53)46-39(11,13-2)38(54)42-28(10)35(51)44-30(20-25(5)6)36(52)43-29(23-47)19-24(3)4/h24-31,47H,12-23H2,1-11H3,(H,40,48)(H,41,49)(H,42,54)(H,43,52)(H,44,51)(H,45,50)(H,46,53)/t27-,28-,29-,30-,31-,39+/m0/s1
InChI KeyGSQHNTISLWPYOI-OQIQEXHBSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
TOCSY NMR[1H, 1H] NMR Spectrum (2D, 800 MHz, C5D5N, experimental)asdddbs@snu.ac.krseoul national universityPark Yun Seo2024-06-26View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 800 MHz, C5D5N, experimental)asdddbs@snu.ac.krseoul national universityPark Yun Seo2024-06-26View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 800 MHz, C5D5N, experimental)asdddbs@snu.ac.krseoul national universityPark Yun Seo2024-06-26View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 800 MHz, C5D5N, experimental)asdddbs@snu.ac.krseoul national universityPark Yun Seo2024-06-26View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, C5D5N, experimental)asdddbs@snu.ac.krseoul national universityPark Yun Seo2024-06-26View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, C5D5N, experimental)asdddbs@snu.ac.krseoul national universityPark Yun Seo2024-06-26View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
trichoderma strigosum
      Not Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.
KingdomOrganic compounds  
Super ClassOrganic Polymers  
ClassPolypeptides  
Sub ClassNot Available
Direct ParentPolypeptides  
Alternative Parents
Substituents
  • Polypeptide
    • 

  • Alpha peptide
    • 

  • Leucine or derivatives
    • 

  • N-acyl-alpha amino acid or derivatives
    • 

  • Alpha-amino acid amide
    • 

  • Alanine or derivatives
    • 

  • Alpha-amino acid or derivatives
    • 

  • N-substituted-alpha-amino acid
    • 

  • Fatty acyl
    • 

  • N-acyl-amine
    • 

  • Fatty amide
    • 

  • Carboxamide group
    • 

  • Carboxylic acid derivative
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Alcohol
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.77ChemAxon
pKa (Strongest Acidic)11.77ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area223.93 ŲChemAxon
Rotatable Bond Count27ChemAxon
Refractivity207.25 m³·mol⁻¹ChemAxon
Polarizability86.58 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. DOI: 10.1021/acs.jnatprod.4c00590
  2. PMID: 39038494