NP-MRD: Showing NP-Card for Colletotrichaniline A (NP0333127)

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Record Information

Version

1.0

Created at

2024-05-11 05:37:55 UTC

Updated at

2024-05-13 01:12:09 UTC

NP-MRD ID

NP0333127

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Colletotrichaniline A

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01232308142D          

 20 20  0  0  0  0            999 V2000
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   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
  3  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  9 16  2  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
  7 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333127

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(NC1=C(C=CC=C1)C(=O)OC(C)C(C)=O)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1/C15H19NO4/c1-9(10(2)17)16-14-8-6-5-7-13(14)15(19)20-12(4)11(3)18/h5-9,12,16H,1-4H3

> <INCHI_KEY>
UUMCLIMOGMJPSF-UHFFFAOYNA-N

> <FORMULA>
C15H19NO4

> <MOLECULAR_WEIGHT>
277.32

> <EXACT_MASS>
277.131408096

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
29.311568176091413

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-oxobutan-2-yl 2-[(3-oxobutan-2-yl)amino]benzoate

> <JCHEM_LOGP>
2.852247054

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.85513823332681

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.662856592238333

> <JCHEM_PKA_STRONGEST_BASIC>
0.44778229945875925

> <JCHEM_POLAR_SURFACE_AREA>
72.47

> <JCHEM_REFRACTIVITY>
76.53630000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-oxobutan-2-yl 2-[(3-oxobutan-2-yl)amino]benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-JAN-23         0                                  
HETATM    1  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002   3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336   5.390   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.668   5.390   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -6.668   2.310   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.000  -1.540   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    2    7                                                       
CONECT    7    6    8   20                                                  
CONECT    8    7    9   17                                                  
CONECT    9    8   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    9                                                            
CONECT   17    8   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19    7                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₁₉NO₄

Average Mass

277.3200 Da

Monoisotopic Mass

277.13141 Da

IUPAC Name

3-oxobutan-2-yl 2-[(3-oxobutan-2-yl)amino]benzoate

Traditional Name

3-oxobutan-2-yl 2-[(3-oxobutan-2-yl)amino]benzoate

CAS Registry Number

Not Available

SMILES

CC(NC1=C(C=CC=C1)C(=O)OC(C)C(C)=O)C(C)=O

InChI Identifier

InChI=1/C15H19NO4/c1-9(10(2)17)16-14-8-6-5-7-13(14)15(19)20-12(4)11(3)18/h5-9,12,16H,1-4H3

InChI Key

UUMCLIMOGMJPSF-UHFFFAOYNA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D_DEPT NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	huangqy_123@126.com	Not Available	Not Available	2024-05-11	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 101 MHz, C2D6OS, experimental)	huangqy_123@126.com	Not Available	Not Available	2024-05-11	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	huangqy_123@126.com	Not Available	Not Available	2024-05-11	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental)	huangqy_123@126.com	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)	huangqy_123@126.com	Not Available	Not Available	2024-05-11	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental)	huangqy_123@126.com	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	huangqy_123@126.com	Not Available	Not Available	2024-05-11	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	huangqy_123@126.com	Not Available	Not Available	2024-05-11	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500.13, C2D6OS, simulated)	Not Available	Not Available	Not Available	2024-05-11	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
gloeosporioides BB4		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	2.85	ChemAxon
pKa (Strongest Acidic)	13.66	ChemAxon
pKa (Strongest Basic)	0.45	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.47 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	76.54 m³·mol⁻¹	ChemAxon
Polarizability	29.31 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Huang Q, Hao MJ, Wang LY, Wu F, Li HJ, Yuan J, Xu J, Mahmud T, Lan WJ: Isolation and stereospecific synthesis of indole alkaloids with lipid-lowering effects from the marine-derived fungus Colletotrichum gloeosporioides BB4. Phytochemistry. 2023 May;209:113612. doi: 10.1016/j.phytochem.2023.113612. Epub 2023 Feb 21. [PubMed:36813220 ]

Showing NP-Card for Colletotrichaniline A (NP0333127)

MOL for NP0333127 (Colletotrichaniline A)

3D MOL for NP0333127 (Colletotrichaniline A)

3D SDF for NP0333127 (Colletotrichaniline A)

3D-SDF for NP0333127 (Colletotrichaniline A)

PDB for NP0333127 (Colletotrichaniline A)

3D PDB for NP0333127 (Colletotrichaniline A)

SMILES for NP0333127 (Colletotrichaniline A)

INCHI for NP0333127 (Colletotrichaniline A)

Structure for NP0333127 (Colletotrichaniline A)

3D Structure for NP0333127 (Colletotrichaniline A)