NP-MRD: Showing NP-Card for Tolypocaibol B (NP0331641)

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Record Information

Version

2.0

Created at

2023-05-23 20:05:39 UTC

Updated at

2024-09-03 04:16:21 UTC

NP-MRD ID

NP0331641

Natural Product DOI

https://doi.org/10.57994/0630

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tolypocaibol B

Description

Based on a literature review very few articles have been published on Tolypocaibol B.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305232322052D          

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M  END


  Mrv1652305232322052D          

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M  END
> <DATABASE_ID>
NP0331641

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCC(=O)NC(C)(C)C(=O)N1C[C@@H](C)C[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C67H112N14O15/c1-15-16-17-18-19-20-24-27-53(86)77-67(13,14)63(96)81-37-41(6)35-49(81)59(92)73-47(36-42-25-22-21-23-26-42)58(91)79-64(7,8)60(93)75-43(28-31-50(68)83)54(87)71-45(30-33-52(70)85)57(90)78-66(11,12)62(95)80-65(9,10)61(94)76-44(29-32-51(69)84)55(88)72-46(34-39(2)3)56(89)74-48(38-82)40(4)5/h21-23,25-26,39-41,43-49,82H,15-20,24,27-38H2,1-14H3,(H2,68,83)(H2,69,84)(H2,70,85)(H,71,87)(H,72,88)(H,73,92)(H,74,89)(H,75,93)(H,76,94)(H,77,86)(H,78,90)(H,79,91)(H,80,95)/t41-,43-,44-,45-,46-,47-,48+,49-/m0/s1

> <INCHI_KEY>
UQOWIXGUPODVNW-CQUKMHDGSA-N

> <FORMULA>
C67H112N14O15

> <MOLECULAR_WEIGHT>
1353.716

> <EXACT_MASS>
1352.843158962

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
208

> <JCHEM_AVERAGE_POLARIZABILITY>
147.84753864018072

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-{1-[(1-{[(1S)-3-carbamoyl-1-{[(1S)-1-{[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}-2-[(2S)-4-carbamoyl-2-{2-[(2S)-2-{[(2S,4S)-1-(2-decanamido-2-methylpropanoyl)-4-methylpyrrolidin-2-yl]formamido}-3-phenylpropanamido]-2-methylpropanamido}butanamido]pentanediamide

> <JCHEM_LOGP>
0.05354101633333619

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.814066213201471

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.416526853335004

> <JCHEM_POLAR_SURFACE_AREA>
460.8099999999999

> <JCHEM_REFRACTIVITY>
356.02150000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-{1-[(1-{[(1S)-3-carbamoyl-1-{[(1S)-1-{[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}-2-[(2S)-4-carbamoyl-2-{2-[(2S)-2-{[(2S,4S)-1-(2-decanamido-2-methylpropanoyl)-4-methylpyrrolidin-2-yl]formamido}-3-phenylpropanamido]-2-methylpropanamido}butanamido]pentanediamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAY-23         0                                  
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HETATM    4  N   UNK     0       2.209 -26.433   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       0.730 -26.006   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.380 -27.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.010 -28.568   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.469 -28.995   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.579 -27.928   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.839 -30.490   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -1.860 -26.646   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -2.969 -27.714   0.000  0.00  0.00           C+0
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HETATM   86  O   UNK     0     -27.013 -36.043   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0     -22.574 -31.772   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0     -17.765 -34.548   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0     -14.806 -29.850   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0     -11.107 -28.141   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      -7.408 -26.433   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0      -2.600 -29.209   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0       0.360 -24.511   0.000  0.00  0.00           O+0
HETATM   94  C   UNK     0       2.949 -23.870   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0       1.469 -23.443   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0       4.059 -22.802   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   94                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   93                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   12                                                       
CONECT   12   11   13   92                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   13   20                                                       
CONECT   20   19   21   91                                                  
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25                                                       
CONECT   25   24   26   90                                                  
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   30                                                       
CONECT   30   29   31   89                                                  
CONECT   31   30   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   31   38                                                       
CONECT   38   37   39   88                                                  
CONECT   39   38   40   45                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   39   46                                                       
CONECT   46   45   47   87                                                  
CONECT   47   46   48   49   50                                             
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   47   51                                                       
CONECT   51   50   52   86                                                  
CONECT   52   51   53   60                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   59                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   54                                                       
CONECT   60   52   61                                                       
CONECT   61   60   62   85                                                  
CONECT   62   61   63   84                                                  
CONECT   63   62   64   81                                                  
CONECT   64   63   65   80                                                  
CONECT   65   64   66   67   68                                             
CONECT   66   65                                                            
CONECT   67   65                                                            
CONECT   68   65   69                                                       
CONECT   69   68   70   79                                                  
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77                                                            
CONECT   79   69                                                            
CONECT   80   64                                                            
CONECT   81   63   82                                                       
CONECT   82   81   83   84                                                  
CONECT   83   82                                                            
CONECT   84   82   62                                                       
CONECT   85   61                                                            
CONECT   86   51                                                            
CONECT   87   46                                                            
CONECT   88   38                                                            
CONECT   89   30                                                            
CONECT   90   25                                                            
CONECT   91   20                                                            
CONECT   92   12                                                            
CONECT   93    5                                                            
CONECT   94    3   95   96                                                  
CONECT   95   94                                                            
CONECT   96   94                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  194    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₇H₁₁₂N₁₄O₁₅

Average Mass

1353.7160 Da

Monoisotopic Mass

1352.84316 Da

IUPAC Name

(2S)-N-{1-[(1-{[(1S)-3-carbamoyl-1-{[(1S)-1-{[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-1-methylethyl}-2-[(2S)-4-carbamoyl-2-{2-[(2S)-2-{[(2S,4S)-1-(2-decanamido-2-methylpropanoyl)-4-methylpyrrolidin-2-yl]formamido}-3-phenylpropanamido]-2-methylpropanamido}butanamido]pentanediamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(=O)NC(C)(C)C(=O)N1C[C@@H](C)C[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C(C)C

InChI Identifier

InChI=1S/C67H112N14O15/c1-15-16-17-18-19-20-24-27-53(86)77-67(13,14)63(96)81-37-41(6)35-49(81)59(92)73-47(36-42-25-22-21-23-26-42)58(91)79-64(7,8)60(93)75-43(28-31-50(68)83)54(87)71-45(30-33-52(70)85)57(90)78-66(11,12)62(95)80-65(9,10)61(94)76-44(29-32-51(69)84)55(88)72-46(34-39(2)3)56(89)74-48(38-82)40(4)5/h21-23,25-26,39-41,43-49,82H,15-20,24,27-38H2,1-14H3,(H2,68,83)(H2,69,84)(H2,70,85)(H,71,87)(H,72,88)(H,73,92)(H,74,89)(H,75,93)(H,76,94)(H,77,86)(H,78,90)(H,79,91)(H,80,95)/t41-,43-,44-,45-,46-,47-,48+,49-/m0/s1

InChI Key

UQOWIXGUPODVNW-CQUKMHDGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	cgray@unb.ca	Not Available	Not Available	2023-05-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, C2D6OS, experimental)	cgray@unb.ca	Not Available	Not Available	2023-05-24	View Spectrum
TOCSY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	cgray@unb.ca	Not Available	Not Available	2023-05-24	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	cgray@unb.ca	Not Available	Not Available	2023-05-24	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	cgray@unb.ca	Not Available	Not Available	2023-05-24	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	cgray@unb.ca	Not Available	Not Available	2023-05-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C2D6OS, experimental)	cgray@unb.ca	Not Available	Not Available	2023-05-24	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	cgray@unb.ca	Not Available	Not Available	2023-05-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, C2D6OS, experimental)	cgray@unb.ca	Not Available	Not Available	2023-05-23	View Spectrum
TOCSY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	cgray@unb.ca	Not Available	Not Available	2023-05-23	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	cgray@unb.ca	Not Available	Not Available	2023-05-23	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	cgray@unb.ca	Not Available	Not Available	2023-05-23	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	cgray@unb.ca	Not Available	Not Available	2023-05-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C2D6OS, experimental)	cgray@unb.ca	Not Available	Not Available	2023-05-23	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	0.054	ChemAxon
pKa (Strongest Acidic)	11.42	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	460.81 Å²	ChemAxon
Rotatable Bond Count	43	ChemAxon
Refractivity	356.02 m³·mol⁻¹	ChemAxon
Polarizability	147.85 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Tolypocaibol B (NP0331641)

MOL for NP0331641 (Tolypocaibol B)

3D MOL for NP0331641 (Tolypocaibol B)

3D SDF for NP0331641 (Tolypocaibol B)

3D-SDF for NP0331641 (Tolypocaibol B)

PDB for NP0331641 (Tolypocaibol B)

3D PDB for NP0331641 (Tolypocaibol B)

SMILES for NP0331641 (Tolypocaibol B)

INCHI for NP0331641 (Tolypocaibol B)

Structure for NP0331641 (Tolypocaibol B)

3D Structure for NP0331641 (Tolypocaibol B)