NP-MRD: Showing NP-Card for Communin C (NP0332093)

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Record Information

Version

2.0

Created at

2023-11-02 04:17:06 UTC

Updated at

2024-09-03 04:17:55 UTC

NP-MRD ID

NP0332093

Natural Product DOI

https://doi.org/10.57994/1221

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Communin C

Description

Pogonatone C belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. Communin C was first documented in 2023 (PMID: 36622886). Based on a literature review very few articles have been published on Pogonatone C.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652301192305002D          

 27 29  0  0  0  0            999 V2000
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    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
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    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  1  0  0  0  0
  5  6  2  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
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 10 18  2  0  0  0  0
  8 19  1  0  0  0  0
 19 20  2  0  0  0  0
  5 20  1  0  0  0  0
  4 21  2  0  0  0  0
  3 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
  2 27  1  0  0  0  0
M  END


  Mrv1652301192305002D          

 27 29  0  0  0  0            999 V2000
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    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
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    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  1  0  0  0  0
  5  6  2  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
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 10 18  2  0  0  0  0
  8 19  1  0  0  0  0
 19 20  2  0  0  0  0
  5 20  1  0  0  0  0
  4 21  2  0  0  0  0
  3 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
  2 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332093

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=C(C=C1)C(=O)C1=CC=C(CC(=O)NC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H19NO4/c1-27-18-11-12-19(20(24)14-18)22(26)16-9-7-15(8-10-16)13-21(25)23-17-5-3-2-4-6-17/h2-12,14,24H,13H2,1H3,(H,23,25)

> <INCHI_KEY>
ZAMBHXMLMPQTGO-UHFFFAOYSA-N

> <FORMULA>
C22H19NO4

> <MOLECULAR_WEIGHT>
361.397

> <EXACT_MASS>
361.131408096

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
38.54650723872527

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-(2-hydroxy-4-methoxybenzoyl)phenyl]-N-phenylacetamide

> <JCHEM_LOGP>
4.6934124530000005

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.979239097946955

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.073340487830064

> <JCHEM_PKA_STRONGEST_BASIC>
-4.623482811419637

> <JCHEM_POLAR_SURFACE_AREA>
75.63000000000001

> <JCHEM_REFRACTIVITY>
104.66250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[4-(2-hydroxy-4-methoxybenzoyl)phenyl]-N-phenylacetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JAN-23         0                                  
HETATM    1  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      12.003  -0.770   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.004  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   27                                                  
CONECT    3    2    4   22                                                  
CONECT    4    3    5   21                                                  
CONECT    5    4    6   20                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   19                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   10                                                            
CONECT   19    8   20                                                       
CONECT   20   19    5                                                       
CONECT   21    4                                                            
CONECT   22    3   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24    2                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₁₉NO₄

Average Mass

361.3970 Da

Monoisotopic Mass

361.13141 Da

IUPAC Name

2-[4-(2-hydroxy-4-methoxybenzoyl)phenyl]-N-phenylacetamide

Traditional Name

2-[4-(2-hydroxy-4-methoxybenzoyl)phenyl]-N-phenylacetamide

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C(C=C1)C(=O)C1=CC=C(CC(=O)NC2=CC=CC=C2)C=C1

InChI Identifier

InChI=1S/C22H19NO4/c1-27-18-11-12-19(20(24)14-18)22(26)16-9-7-15(8-10-16)13-21(25)23-17-5-3-2-4-6-17/h2-12,14,24H,13H2,1H3,(H,23,25)

InChI Key

ZAMBHXMLMPQTGO-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	duanxuhong@126.com	Hebei University of Chinese Medicine	duanxuhong	2023-11-02	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	duanxuhong@126.com	Hebei University of Chinese Medicine	duanxuhong	2023-11-02	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	duanxuhong@126.com	Hebei University of Chinese Medicine	duanxuhong	2023-11-02	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	duanxuhong@126.com	Hebei University of Chinese Medicine	duanxuhong	2023-11-02	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	duanxuhong@126.com	Hebei University of Chinese Medicine	duanxuhong	2023-11-02	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	duanxuhong@126.com	Hebei University of Chinese Medicine	duanxuhong	2023-11-02	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	duanxuhong@126.com	Hebei University of Chinese Medicine	duanxuhong	2023-11-02	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzophenones

Direct Parent

Benzophenones

Alternative Parents

Substituents

Benzophenone
Aryl-phenylketone
Diphenylmethane
Phenylacetamide
Methoxyphenol
Anilide
Phenoxy compound
Methoxybenzene
Aryl ketone
N-arylamide
Phenol ether
Benzoyl
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Fatty acyl
Alpha-branched alpha,beta-unsaturated-ketone
N-acyl-amine
Fatty amide
Vinylogous acid
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Ketone
Carboxamide group
Ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
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
logP	4.69	ChemAxon
pKa (Strongest Acidic)	7.07	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.63 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	104.66 m³·mol⁻¹	ChemAxon
Polarizability	38.55 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

Duan WB, Peng AT, Yuan SN, Wang SN, Li BW, Duan XH: Two new benzophenones from the moss Pogonatum spinulosum. Nat Prod Res. 2023 Jan 9:1-6. doi: 10.1080/14786419.2023.2164857. [PubMed:36622886 ]

Showing NP-Card for Communin C (NP0332093)

MOL for NP0332093 (Communin C)

3D MOL for NP0332093 (Communin C)

3D SDF for NP0332093 (Communin C)

3D-SDF for NP0332093 (Communin C)

PDB for NP0332093 (Communin C)

3D PDB for NP0332093 (Communin C)

SMILES for NP0332093 (Communin C)

INCHI for NP0332093 (Communin C)

Structure for NP0332093 (Communin C)

3D Structure for NP0332093 (Communin C)