NP-MRD: Showing NP-Card for Martensiiagm B (NP0350723)

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Record Information

Version

2.0

Created at

2025-02-07 13:47:47 UTC

Updated at

2025-03-21 01:03:11 UTC

NP-MRD ID

NP0350723

Natural Product DOI

https://doi.org/10.57994/3705

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Martensiiagm B

Description

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

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05072313552D          

 22 22  0  0  0  0            999 V2000
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  7 19  2  0  0  0  0
  5 20  1  0  0  0  0
 20 21  2  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0350723

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(CCCCN([H])C(=O)CC1=CC=C(O)C(Cl)=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C13H19ClN4O2/c14-10-7-9(3-4-11(10)19)8-12(20)17-5-1-2-6-18-13(15)16/h3-4,7,19H,1-2,5-6,8H2,(H,17,20)(H4,15,16,18)

> <INCHI_KEY>
MGQYJXMYRPARJQ-UHFFFAOYSA-N

> <FORMULA>
C13H19ClN4O2

> <MOLECULAR_WEIGHT>
298.77

> <EXACT_MASS>
298.1196536

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
30.730471047345066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-carbamimidamidobutyl)-2-(3-chloro-4-hydroxyphenyl)acetamide

> <JCHEM_LOGP>
0.49094694712097103

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.526709564955379

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.9268944526137615

> <JCHEM_PKA_STRONGEST_BASIC>
12.16297363973829

> <JCHEM_POLAR_SURFACE_AREA>
111.22999999999999

> <JCHEM_REFRACTIVITY>
89.04459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-carbamimidamidobutyl)-2-(3-chloro-4-hydroxyphenyl)acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-MAY-23         0                                  
HETATM    1  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       4.001   3.850   0.000  0.00  0.00           N+0
HETATM    9  H   UNK     0       4.001   2.310   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      10.669   4.620   0.000  0.00  0.00           N+0
HETATM   15  H   UNK     0      10.669   6.160   0.000  0.00  0.00           H+0
HETATM   16  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      13.337   4.620   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      12.003   2.310   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   22 Cl   UNK     0      -4.001   3.850   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   20                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   19                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    7                                                            
CONECT   20    5   21                                                       
CONECT   21   20    2   22                                                  
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₃H₁₉ClN₄O₂

Average Mass

298.7700 Da

Monoisotopic Mass

298.11965 Da

IUPAC Name

N-(4-carbamimidamidobutyl)-2-(3-chloro-4-hydroxyphenyl)acetamide

Traditional Name

N-(4-carbamimidamidobutyl)-2-(3-chloro-4-hydroxyphenyl)acetamide

CAS Registry Number

Not Available

SMILES

[H]N(CCCCN([H])C(=O)CC1=CC=C(O)C(Cl)=C1)C(N)=N

InChI Identifier

InChI=1S/C13H19ClN4O2/c14-10-7-9(3-4-11(10)19)8-12(20)17-5-1-2-6-18-13(15)16/h3-4,7,19H,1-2,5-6,8H2,(H,17,20)(H4,15,16,18)

InChI Key

MGQYJXMYRPARJQ-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	kmli@szu.edu.cn	Shenzhen Hospital of Integrated Traditional Chinese and Western Medicine	Ke-Ming Li	2025-02-07	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	kmli@szu.edu.cn	Shenzhen Hospital of Integrated Traditional Chinese and Western Medicine	Ke-Ming Li	2025-02-07	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600, C2D6OS, simulated)	kmli@szu.edu.cn	Shenzhen Hospital of Integrated Traditional Chinese and Western Medicine	Ke-Ming Li	2025-02-07	View Spectrum

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	0.49	ChemAxon
pKa (Strongest Acidic)	7.93	ChemAxon
pKa (Strongest Basic)	12.16	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	111.23 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	89.04 m³·mol⁻¹	ChemAxon
Polarizability	30.73 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

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 Martensiiagm B (NP0350723)

MOL for NP0350723 (Martensiiagm B)

3D MOL for NP0350723 (Martensiiagm B)

3D SDF for NP0350723 (Martensiiagm B)

3D-SDF for NP0350723 (Martensiiagm B)

PDB for NP0350723 (Martensiiagm B)

3D PDB for NP0350723 (Martensiiagm B)

SMILES for NP0350723 (Martensiiagm B)

INCHI for NP0350723 (Martensiiagm B)

Structure for NP0350723 (Martensiiagm B)

3D Structure for NP0350723 (Martensiiagm B)