NP-MRD: Showing NP-Card for Obtucarbamate B (NP0139373)

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Record Information

Version

2.0

Created at

2022-06-29 19:51:36 UTC

Updated at

2022-06-29 19:51:36 UTC

NP-MRD ID

NP0139373

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Obtucarbamate B

Description

Obtucarbamate B belongs to the class of organic compounds known as phenylcarbamic acid esters. These are ester derivatives of phenylcarbamic acids. Obtucarbamate B was first documented in 2013 (PMID: 24791497). Based on a literature review very few articles have been published on Obtucarbamate B.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 31 31  0  0  0  0  0  0  0  0999 V2000
   -5.2722    2.6185    0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9218    2.4195    0.4297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3025    1.1428    0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0886    0.2856    1.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9528    0.9805    0.2177 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2108   -0.2301    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911   -1.3823    0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0736   -2.5718    0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2394   -2.5393    0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8944   -1.3914   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2090   -1.2814   -0.2858 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485   -1.1694   -0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3900   -2.0988   -0.8469 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2022    0.1048   -0.5905 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5690    0.2357   -0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0998   -0.2019   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6958    1.0571   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9714    2.5755   -0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3356    3.6192    1.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6335    1.8690    1.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4812    1.8640   -0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8227   -1.4255    1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5446   -3.4860    1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102   -3.4889    0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2511   -2.5793   -0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0426   -0.7574   -1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1024    0.6176    0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7901    0.9376   -1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5191    1.9109    0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7788    1.0418   -0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2599    1.3233   -1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 10 16  2  0
 16 17  1  0
 16  6  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  5 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 11 25  1  0
 15 26  1  0
 15 27  1  0
 15 28  1  0
 17 29  1  0
 17 30  1  0
 17 31  1  0
M  END


  Mrv1652306292221512D          

 17 17  0  0  0  0            999 V2000
    0.7145    2.0625    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    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
   -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
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   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  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0139373

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)NC1=CC=CC(NC(=O)OC)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2O4/c1-7-8(12-10(14)16-2)5-4-6-9(7)13-11(15)17-3/h4-6H,1-3H3,(H,12,14)(H,13,15)

> <INCHI_KEY>
JNNLWOJZIPJIQG-UHFFFAOYSA-N

> <FORMULA>
C11H14N2O4

> <MOLECULAR_WEIGHT>
238.243

> <EXACT_MASS>
238.095356939

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
24.403684915593946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl N-{3-[(methoxycarbonyl)amino]-2-methylphenyl}carbamate

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
2.200670212

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.754849401910967

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.718546162538843

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9207492937020216

> <JCHEM_POLAR_SURFACE_AREA>
76.66000000000001

> <JCHEM_REFRACTIVITY>
64.07239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl N-{3-[(methoxycarbonyl)amino]-2-methylphenyl}carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -2.667   1.540   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  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11                                                            
CONECT   13    3   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

View in JSmol

Synonyms

Value	Source
Obtucarbamic acid b	Generator

Chemical Formula

C₁₁H₁₄N₂O₄

Average Mass

238.2430 Da

Monoisotopic Mass

238.09536 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)NC1=CC=CC(NC(=O)OC)=C1C

InChI Identifier

InChI=1S/C11H14N2O4/c1-7-8(12-10(14)16-2)5-4-6-9(7)13-11(15)17-3/h4-6H,1-3H3,(H,12,14)(H,13,15)

InChI Key

JNNLWOJZIPJIQG-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylcarbamic acid esters. These are ester derivatives of phenylcarbamic acids.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylcarbamic acid esters

Direct Parent

Phenylcarbamic acid esters

Alternative Parents

Substituents

Phenylcarbamic acid ester
Diaminotoluene
Toluene
Carbamic acid ester
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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

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

9239594

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11064442

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Gan XH, Zhao C, Liang ZY, Gong XJ, Chen HG, Zhou X: [Antitussive constituents of Disporum cantoniense]. Zhongguo Zhong Yao Za Zhi. 2013 Dec;38(23):4099-103. [PubMed:24791497 ]

Showing NP-Card for Obtucarbamate B (NP0139373)

MOL for NP0139373 (Obtucarbamate B)

3D MOL for NP0139373 (Obtucarbamate B)

3D SDF for NP0139373 (Obtucarbamate B)

3D-SDF for NP0139373 (Obtucarbamate B)

PDB for NP0139373 (Obtucarbamate B)

3D PDB for NP0139373 (Obtucarbamate B)

SMILES for NP0139373 (Obtucarbamate B)

INCHI for NP0139373 (Obtucarbamate B)

Structure for NP0139373 (Obtucarbamate B)

3D Structure for NP0139373 (Obtucarbamate B)