NP-MRD: Showing NP-Card for Comptonellin G (NP0350694)

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Record Information

Version

2.0

Created at

2025-02-04 11:11:13 UTC

Updated at

2025-12-20 02:41:06 UTC

NP-MRD ID

NP0350694

Natural Product DOI

https://doi.org/10.57994/3672

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Comptonellin G

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05042311192D          

 59 59  0  0  0  0            999 V2000
   -1.9051   -0.1129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2631   -0.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0858   -0.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5505   -0.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3732   -0.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925    0.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3699    0.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6573    1.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7278   -0.1746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4437   -1.6612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7983   -1.5379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940   -1.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3649   -5.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2214   -6.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8730   -6.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5180   -7.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3950   -7.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
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  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 23 58  2  0  0  0  0
 18 59  2  0  0  0  0
M  END


  Mrv2104 05042311192D          

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M  END
> <DATABASE_ID>
NP0350694

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1(NC(=O)C([H])(NC(=O)C(C)N(C)C(=O)C(C)N(C)C(=O)C(CC(C)C=C)NC(=O)C(CC(C)C(C)OC=O)N(C)C(=O)C(C)N(C)C1=O)C(O)C(C)C)C(C)CC

> <INCHI_IDENTIFIER>
InChI=1/C40H69N7O10/c1-16-22(5)18-29-39(55)45(13)26(9)37(53)44(12)25(8)34(50)43-32(33(49)21(3)4)36(52)42-31(23(6)17-2)40(56)46(14)27(10)38(54)47(15)30(35(51)41-29)19-24(7)28(11)57-20-48/h16,20-33,49H,1,17-19H2,2-15H3,(H,41,51)(H,42,52)(H,43,50)

> <INCHI_KEY>
QXMUDUBKXJHSSU-UHFFFAOYNA-N

> <FORMULA>
C40H69N7O10

> <MOLECULAR_WEIGHT>
808.031

> <EXACT_MASS>
807.51059145

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
85.66737245742743

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[17-(butan-2-yl)-14-(1-hydroxy-2-methylpropyl)-1,7,8,10,11,19,20-heptamethyl-5-(2-methylbut-3-en-1-yl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptaazacyclohenicosan-2-yl]methyl}butan-2-yl formate

> <JCHEM_LOGP>
0.8273732786666641

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.267590387794378

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.791494256502723

> <JCHEM_PKA_STRONGEST_BASIC>
-2.80917252615925

> <JCHEM_POLAR_SURFACE_AREA>
215.06999999999994

> <JCHEM_REFRACTIVITY>
212.1471000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-{[14-(1-hydroxy-2-methylpropyl)-1,7,8,10,11,19,20-heptamethyl-5-(2-methylbut-3-en-1-yl)-3,6,9,12,15,18,21-heptaoxo-17-(sec-butyl)-1,4,7,10,13,16,19-heptaazacyclohenicosan-2-yl]methyl}butan-2-yl formate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-23         0                                  
HETATM    1  O   UNK     0      -3.556  -0.211   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.224  -1.598   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.760  -1.713   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.628  -0.441   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -8.163  -0.556   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.959   0.947   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.424   1.062   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.827   2.219   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0      -5.092  -0.326   0.000  0.00  0.00           H+0
HETATM   10  N   UNK     0      -6.428  -3.101   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      -3.357  -2.871   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -1.855  -2.528   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.402  -1.056   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.100  -0.714   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.554   0.758   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.449   0.072   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0      -2.903  -1.399   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0      -0.808  -3.657   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -1.262  -5.128   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -2.734  -5.582   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.058  -6.089   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.376  -5.526   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.287  -7.611   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -1.721  -8.174   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -2.993  -7.307   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.721  -9.714   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.387 -10.484   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.946  -9.714   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.946  -8.174   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.280 -10.484   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.614  -9.714   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.947 -10.484   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.281  -9.714   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.280 -12.024   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.055 -10.484   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      -4.388  -9.714   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      -5.592 -10.674   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.363 -12.197   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.567 -13.157   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.337 -14.680   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.541 -15.640   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.000 -12.595   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.026 -10.112   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      -7.255  -8.589   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      -6.127  -7.541   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.757  -8.246   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -9.804  -9.375   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -9.211  -6.775   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      -8.163  -5.646   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      -6.640  -5.875   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -8.831  -4.258   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -10.367  -4.143   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -7.964  -2.986   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -8.632  -1.598   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0     -10.712  -6.432   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -8.230 -11.072   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -3.055 -12.024   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       1.251  -7.681   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       0.693  -3.314   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4    9   10                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    3                                                            
CONECT   10    3   53                                                       
CONECT   11    2   12                                                       
CONECT   12   11   13   17   18                                             
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13                                                            
CONECT   17   12                                                            
CONECT   18   12   19   59                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   58                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   35                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   34                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   30                                                            
CONECT   35   26   36   57                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   43                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39                                                            
CONECT   43   37   44   56                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   55                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   10   54                                                  
CONECT   54   53                                                            
CONECT   55   48                                                            
CONECT   56   43                                                            
CONECT   57   35                                                            
CONECT   58   23                                                            
CONECT   59   18                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₆₉N₇O₁₀

Average Mass

808.0310 Da

Monoisotopic Mass

807.51059 Da

IUPAC Name

3-{[17-(butan-2-yl)-14-(1-hydroxy-2-methylpropyl)-1,7,8,10,11,19,20-heptamethyl-5-(2-methylbut-3-en-1-yl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptaazacyclohenicosan-2-yl]methyl}butan-2-yl formate

Traditional Name

3-{[14-(1-hydroxy-2-methylpropyl)-1,7,8,10,11,19,20-heptamethyl-5-(2-methylbut-3-en-1-yl)-3,6,9,12,15,18,21-heptaoxo-17-(sec-butyl)-1,4,7,10,13,16,19-heptaazacyclohenicosan-2-yl]methyl}butan-2-yl formate

CAS Registry Number

Not Available

SMILES

[H]C1(NC(=O)C([H])(NC(=O)C(C)N(C)C(=O)C(C)N(C)C(=O)C(CC(C)C=C)NC(=O)C(CC(C)C(C)OC=O)N(C)C(=O)C(C)N(C)C1=O)C(O)C(C)C)C(C)CC

InChI Identifier

InChI=1/C40H69N7O10/c1-16-22(5)18-29-39(55)45(13)26(9)37(53)44(12)25(8)34(50)43-32(33(49)21(3)4)36(52)42-31(23(6)17-2)40(56)46(14)27(10)38(54)47(15)30(35(51)41-29)19-24(7)28(11)57-20-48/h16,20-33,49H,1,17-19H2,2-15H3,(H,41,51)(H,42,52)(H,43,50)

InChI Key

QXMUDUBKXJHSSU-UHFFFAOYNA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQCTOCSY NMR	[¹H, ¹³C] NMR Spectrum (2D, 699 MHz, CD3CN, experimental)	[email protected]	CNRS-ICSN	APEL	2025-02-04	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, CD3CN, experimental)	[email protected]	CNRS-ICSN	APEL	2025-02-04	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 699 MHz, CD3CN, experimental)	[email protected]	CNRS-ICSN	APEL	2025-02-04	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 699 MHz, CD3CN, experimental)	[email protected]	CNRS-ICSN	APEL	2025-02-04	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 699 MHz, CD3CN, experimental)	[email protected]	CNRS-ICSN	APEL	2025-02-04	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 699 MHz, CD3CN, experimental)	[email protected]	CNRS-ICSN	APEL	2025-02-04	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 699 MHz, CD3CN, experimental)	[email protected]	CNRS-ICSN	APEL	2025-02-04	View Spectrum
TOCSY NMR	[¹H, ¹H] NMR Spectrum (2D, 699 MHz, CD3CN, experimental)	[email protected]	CNRS-ICSN	APEL	2025-02-04	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 699 MHz, CD3CN, experimental)	[email protected]	CNRS-ICSN	APEL	2025-02-04	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
Comptonella drupacea		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	0.83	ChemAxon
pKa (Strongest Acidic)	11.79	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	215.07 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	212.15 m³·mol⁻¹	ChemAxon
Polarizability	85.67 Å³	ChemAxon
Number of Rings	1	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 Comptonellin G (NP0350694)

MOL for NP0350694 (Comptonellin G)

3D MOL for NP0350694 (Comptonellin G)

3D SDF for NP0350694 (Comptonellin G)

3D-SDF for NP0350694 (Comptonellin G)

PDB for NP0350694 (Comptonellin G)

3D PDB for NP0350694 (Comptonellin G)

SMILES for NP0350694 (Comptonellin G)

INCHI for NP0350694 (Comptonellin G)

Structure for NP0350694 (Comptonellin G)

3D Structure for NP0350694 (Comptonellin G)