NP-MRD: Showing NP-Card for Trichoguizaibol A (NP0333493)

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Record Information

Version

2.0

Created at

2024-06-25 09:45:21 UTC

Updated at

2024-11-01 00:36:48 UTC

NP-MRD ID

NP0333493

Natural Product DOI

https://doi.org/10.57994/2947

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Trichoguizaibol A

Description

Trichoguizaibol A 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 Trichoguizaibol A.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03092312202D          

 98100  0  0  1  0            999 V2000
   16.3459  -18.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5209  -18.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1084  -18.2815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2834  -18.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4584  -18.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2834  -19.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2834  -17.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5690  -17.0440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5690  -16.2190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1664  -15.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1400  -16.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4256  -15.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7111  -16.2190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4256  -14.9815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2834  -15.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2834  -14.9815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5690  -14.5690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8545  -14.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8545  -15.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1901  -16.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5189  -16.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5690  -13.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2834  -13.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2834  -12.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1084  -12.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4584  -12.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2834  -11.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9979  -11.2690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0841  -10.4485    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4710   -9.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6426   -9.0895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0295   -8.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2449   -8.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2010   -7.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5879   -7.1785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7594   -6.3715    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1463   -5.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3617   -6.0744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7486   -5.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3007   -4.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1966   -6.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1355   -4.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3509   -5.2253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6835   -4.7404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.4131    0.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111    1.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111    2.2721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4437    2.7571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6591    2.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460    3.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2613    2.7992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6482    3.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0898    1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052    1.7373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4875    1.6952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6986    3.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3036  -10.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END


  Mrv2104 03092312202D          

 98100  0  0  1  0            999 V2000
   16.3459  -18.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5209  -18.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2834  -18.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2834  -17.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1400  -16.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4256  -15.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7111  -16.2190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4256  -14.9815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9690   -2.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7940   -2.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2545   -0.6154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.3071   -4.1634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0333493

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@H](NC(=O)C(C)(C)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(N)=O)NC(=O)C(C)(C)NC(C)=O)C(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C67H115N15O16/c1-21-38(8)49(57(93)79-67(19,20)61(97)81-31-23-26-45(81)54(90)71-43(34-83)36(4)5)74-59(95)64(13,14)77-55(91)46-27-24-32-82(46)62(98)66(17,18)78-56(92)48(37(6)7)73-50(86)39(9)69-53(89)44-25-22-30-80(44)60(96)65(15,16)76-52(88)42(33-35(2)3)70-51(87)41(28-29-47(68)85)72-58(94)63(11,12)75-40(10)84/h35-39,41-46,48-49,83H,21-34H2,1-20H3,(H2,68,85)(H,69,89)(H,70,87)(H,71,90)(H,72,94)(H,73,86)(H,74,95)(H,75,84)(H,76,88)(H,77,91)(H,78,92)(H,79,93)/t38-,39+,41+,42-,43-,44-,45-,46-,48-,49-/m0/s1

> <INCHI_KEY>
UWBNDPLJELWPIC-PSCKAKLKSA-N

> <FORMULA>
C67H115N15O16

> <MOLECULAR_WEIGHT>
1386.746

> <EXACT_MASS>
1385.864622683

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
213

> <JCHEM_AVERAGE_POLARIZABILITY>
148.68260727415299

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(2-acetamido-2-methylpropanamido)-N-[(1S)-1-({1-[(2S)-2-{[(1R)-1-{[(1S)-1-({1-[(2S)-2-[(1-{[(1S,2S)-1-({1-[(2S)-2-{[(2R)-1-hydroxy-3-methylbutan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylbutyl]carbamoyl}-1-methylethyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylpropyl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]pentanediamide

> <JCHEM_LOGP>
-1.8719888853333322

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.8160413103516

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.45192265741895

> <JCHEM_POLAR_SURFACE_AREA>
444.3499999999999

> <JCHEM_REFRACTIVITY>
359.4477000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(2-acetamido-2-methylpropanamido)-N-[(1S)-1-({1-[(2S)-2-{[(1R)-1-{[(1S)-1-({1-[(2S)-2-[(1-{[(1S,2S)-1-({1-[(2S)-2-{[(2R)-1-hydroxy-3-methylbutan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylbutyl]carbamoyl}-1-methylethyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylpropyl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]pentanediamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAR-23         0                                  
HETATM    1  C   UNK     0      30.512 -35.459   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.972 -35.459   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      28.202 -34.125   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      26.662 -34.125   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.122 -34.125   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.662 -35.665   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.662 -32.585   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      25.329 -31.815   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      25.329 -30.275   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.577 -29.209   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.661 -30.275   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.328 -29.505   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      19.994 -30.275   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0      21.328 -27.965   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      26.662 -29.505   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      26.662 -27.965   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      25.329 -27.195   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      23.995 -27.965   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.995 -29.505   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.621 -30.912   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.369 -30.912   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.329 -25.655   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      26.662 -24.885   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      26.662 -23.345   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.202 -23.345   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      25.122 -23.345   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      26.662 -21.805   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      27.996 -21.035   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      28.157 -19.504   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      27.013 -18.473   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      27.333 -16.967   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      26.188 -15.937   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.724 -16.413   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      26.509 -14.430   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      25.364 -13.400   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      25.684 -11.893   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      24.540 -10.863   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      23.075 -11.339   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      21.931 -10.308   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      22.961  -9.164   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.900 -11.453   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      20.786  -9.278   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      19.322  -9.754   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      18.076  -8.849   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.076  -7.309   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      16.742  -6.539   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      16.742  -4.999   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      18.282  -4.999   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      16.742  -3.459   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      15.408  -2.689   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      15.408  -1.149   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      16.742  -0.379   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      16.742   1.161   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      18.076   1.931   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      18.076  -1.149   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      14.075  -0.379   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0      14.075   1.161   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0      12.741   1.931   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      13.511   3.265   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      11.971   0.598   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      11.407   2.701   0.000  0.00  0.00           C+0
HETATM   62  N   UNK     0      11.407   4.241   0.000  0.00  0.00           N+0
HETATM   63  C   UNK     0      10.162   5.147   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       8.697   4.671   0.000  0.00  0.00           C+0
HETATM   65  N   UNK     0       7.552   5.701   0.000  0.00  0.00           N+0
HETATM   66  C   UNK     0       6.088   5.225   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       4.943   6.256   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       3.479   5.780   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       5.264   7.762   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       5.768   3.719   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0       4.303   3.243   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       8.377   3.164   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      10.637   6.611   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      12.177   6.611   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      12.653   5.147   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      10.074   1.931   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      12.741  -1.149   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      18.076  -2.689   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      15.202  -4.999   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      19.410  -6.539   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      16.830  -9.754   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      17.306 -11.218   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      18.846 -11.218   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      21.107  -7.772   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      24.860  -9.357   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      27.149 -11.418   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      27.469  -9.911   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      28.293 -12.448   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0      27.973 -13.954   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      25.548 -18.949   0.000  0.00  0.00           O+0
HETATM   91  C   UNK     0      29.663 -19.184   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      30.433 -20.517   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      29.403 -21.662   0.000  0.00  0.00           C+0
HETATM   94  O   UNK     0      25.329 -21.035   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0      23.995 -24.885   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0      27.996 -30.275   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0      27.996 -31.815   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0      28.202 -36.793   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   98                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4    8   97                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    9   16   96                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   23   95                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28   94                                                  
CONECT   28   27   29   93                                                  
CONECT   29   28   30   91                                                  
CONECT   30   29   31   90                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   89                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   86                                                  
CONECT   37   36   38   85                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39   43   84                                                  
CONECT   43   42   44   83                                                  
CONECT   44   43   45   81                                                  
CONECT   45   44   46   80                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49   79                                             
CONECT   48   47                                                            
CONECT   49   47   50   78                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   56                                                  
CONECT   52   51   53   55                                                  
CONECT   53   52   54                                                       
CONECT   54   53                                                            
CONECT   55   52                                                            
CONECT   56   51   57   77                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   60   61                                             
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   58   62   76                                                  
CONECT   62   61   63   75                                                  
CONECT   63   62   64   73                                                  
CONECT   64   63   65   72                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   70                                                  
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67                                                            
CONECT   70   66   71                                                       
CONECT   71   70                                                            
CONECT   72   64                                                            
CONECT   73   63   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   62                                                       
CONECT   76   61                                                            
CONECT   77   56                                                            
CONECT   78   49                                                            
CONECT   79   47                                                            
CONECT   80   45                                                            
CONECT   81   44   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82   43                                                       
CONECT   84   42                                                            
CONECT   85   37                                                            
CONECT   86   36   87   88                                                  
CONECT   87   86                                                            
CONECT   88   86                                                            
CONECT   89   34                                                            
CONECT   90   30                                                            
CONECT   91   29   92                                                       
CONECT   92   91   93                                                       
CONECT   93   92   28                                                       
CONECT   94   27                                                            
CONECT   95   22                                                            
CONECT   96   15                                                            
CONECT   97    7                                                            
CONECT   98    2                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  200    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₇H₁₁₅N₁₅O₁₆

Average Mass

1386.7460 Da

Monoisotopic Mass

1385.86462 Da

IUPAC Name

(2R)-2-(2-acetamido-2-methylpropanamido)-N-[(1S)-1-({1-[(2S)-2-{[(1R)-1-{[(1S)-1-({1-[(2S)-2-[(1-{[(1S,2S)-1-({1-[(2S)-2-{[(2R)-1-hydroxy-3-methylbutan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylbutyl]carbamoyl}-1-methylethyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylpropyl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]pentanediamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H](NC(=O)C(C)(C)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(N)=O)NC(=O)C(C)(C)NC(C)=O)C(C)C)C(=O)NC(C)(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(C)C

InChI Identifier

InChI=1S/C67H115N15O16/c1-21-38(8)49(57(93)79-67(19,20)61(97)81-31-23-26-45(81)54(90)71-43(34-83)36(4)5)74-59(95)64(13,14)77-55(91)46-27-24-32-82(46)62(98)66(17,18)78-56(92)48(37(6)7)73-50(86)39(9)69-53(89)44-25-22-30-80(44)60(96)65(15,16)76-52(88)42(33-35(2)3)70-51(87)41(28-29-47(68)85)72-58(94)63(11,12)75-40(10)84/h35-39,41-46,48-49,83H,21-34H2,1-20H3,(H2,68,85)(H,69,89)(H,70,87)(H,71,90)(H,72,94)(H,73,86)(H,74,95)(H,75,84)(H,76,88)(H,77,91)(H,78,92)(H,79,93)/t38-,39+,41+,42-,43-,44-,45-,46-,48-,49-/m0/s1

InChI Key

UWBNDPLJELWPIC-PSCKAKLKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 900 MHz, C5D5N, experimental)	Not Available	Chungbuk National University	Jae Sang Han	2024-06-25	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 900 MHz, C5D5N, experimental)	Not Available	Chungbuk National University	Jae Sang Han	2024-06-25	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 900 MHz, C5D5N, experimental)	Not Available	Chungbuk National University	Jae Sang Han	2024-06-25	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 900 MHz, C5D5N, experimental)	Not Available	Chungbuk National University	Jae Sang Han	2024-06-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C5D5N, experimental)	Not Available	Chungbuk National University	Jae Sang Han	2024-06-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, C5D5N, experimental)	Not Available	Chungbuk National University	Jae Sang Han	2024-06-25	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
guizhouense		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.

Kingdom

Organic compounds

Super Class

Organic Polymers

Class

Polypeptides

Sub Class

Not Available

Direct Parent

Polypeptides

Alternative Parents

Substituents

Polypeptide
Alpha peptide
Glutamine or derivatives
Leucine or derivatives
Isoleucine or derivatives
Valine or derivatives
Proline 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
Pyrrolidine-2-carboxamide
Pyrrolidine carboxylic acid or derivatives
N-acylpyrrolidine
Fatty acyl
N-acyl-amine
Fatty amide
Acetamide
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-1.9	ChemAxon
pKa (Strongest Acidic)	11.45	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	444.35 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	359.45 m³·mol⁻¹	ChemAxon
Polarizability	148.68 Å³	ChemAxon
Number of Rings	3	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Trichoguizaibol A (NP0333493)

MOL for NP0333493 (Trichoguizaibol A)

3D MOL for NP0333493 (Trichoguizaibol A)

3D SDF for NP0333493 (Trichoguizaibol A)

3D-SDF for NP0333493 (Trichoguizaibol A)

PDB for NP0333493 (Trichoguizaibol A)

3D PDB for NP0333493 (Trichoguizaibol A)

SMILES for NP0333493 (Trichoguizaibol A)

INCHI for NP0333493 (Trichoguizaibol A)

Structure for NP0333493 (Trichoguizaibol A)

3D Structure for NP0333493 (Trichoguizaibol A)