NP-MRD: Showing NP-Card for coprisamides H (NP0350555)

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Record Information

Version

2.0

Created at

2024-12-16 17:01:27 UTC

Updated at

2024-12-18 00:01:48 UTC

NP-MRD ID

NP0350555

Natural Product DOI

https://doi.org/10.57994/3529

Secondary Accession Numbers

None

Natural Product Identification

Common Name

coprisamides H

Description

Based on a literature review very few articles have been published on coprisamides H.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03152317112D          

 23 23  0  0  1  0            999 V2000
   -1.4289   -1.6500    0.0000 O   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   -2.8875    0.0000 C   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   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -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
   -4.2868   -2.4750    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
   -3.5724   -1.2375    0.0000 C   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
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   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
   -0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  2 18  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 19 23  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0350555

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C\C=C\C=C\C1=CC=CC=C1\C=C\C(=O)N[C@H](C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NO3/c1-3-4-5-6-7-10-16-11-8-9-12-17(16)13-14-18(21)20-15(2)19(22)23/h3-15H,1-2H3,(H,20,21)(H,22,23)/b4-3+,6-5+,10-7+,14-13+/t15-/m1/s1

> <INCHI_KEY>
AXOWKMFQFBCRQZ-NDIRVFKSSA-N

> <FORMULA>
C19H21NO3

> <MOLECULAR_WEIGHT>
311.381

> <EXACT_MASS>
311.15214354

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.43886637377992

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-[(2E)-3-{2-[(1E,3E,5E)-hepta-1,3,5-trien-1-yl]phenyl}prop-2-enamido]propanoic acid

> <JCHEM_LOGP>
3.7773356719999995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.698817428031944

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8447041280860432

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6804584729728959

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
96.3543

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2E)-3-{2-[(1E,3E,5E)-hepta-1,3,5-trien-1-yl]phenyl}prop-2-enamido]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAR-23         0                                  
HETATM    1  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18    2   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   19                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₁NO₃

Average Mass

311.3810 Da

Monoisotopic Mass

311.15214 Da

IUPAC Name

(2R)-2-[(2E)-3-{2-[(1E,3E,5E)-hepta-1,3,5-trien-1-yl]phenyl}prop-2-enamido]propanoic acid

Traditional Name

(2R)-2-[(2E)-3-{2-[(1E,3E,5E)-hepta-1,3,5-trien-1-yl]phenyl}prop-2-enamido]propanoic acid

CAS Registry Number

Not Available

SMILES

C\C=C\C=C\C=C\C1=CC=CC=C1\C=C\C(=O)N[C@H](C)C(O)=O

InChI Identifier

InChI=1S/C19H21NO3/c1-3-4-5-6-7-10-16-11-8-9-12-17(16)13-14-18(21)20-15(2)19(22)23/h3-15H,1-2H3,(H,20,21)(H,22,23)/b4-3+,6-5+,10-7+,14-13+/t15-/m1/s1

InChI Key

AXOWKMFQFBCRQZ-NDIRVFKSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental)	gckymd66@foxmail.com	Nanjing University	dgz	2024-12-16	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental)	gckymd66@foxmail.com	Nanjing University	dgz	2024-12-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, C2D6OS, experimental)	gckymd66@foxmail.com	Nanjing University	dgz	2024-12-16	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental)	gckymd66@foxmail.com	Nanjing University	dgz	2024-12-16	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 101 MHz, C2D6OS, experimental)	gckymd66@foxmail.com	Nanjing University	dgz	2024-12-16	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental)	gckymd66@foxmail.com	Nanjing University	dgz	2024-12-16	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C2D6OS, experimental)	gckymd66@foxmail.com	Nanjing University	dgz	2024-12-16	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, 400.15, C2D6OS, simulated)	gckymd66@foxmail.com	Nanjing University	dgz	2024-12-16	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	3.78	ChemAxon
pKa (Strongest Acidic)	3.84	ChemAxon
pKa (Strongest Basic)	-0.68	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.4 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	96.35 m³·mol⁻¹	ChemAxon
Polarizability	35.44 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

Not Available

Showing NP-Card for coprisamides H (NP0350555)

MOL for NP0350555 (coprisamides H)

3D MOL for NP0350555 (coprisamides H)

3D SDF for NP0350555 (coprisamides H)

3D-SDF for NP0350555 (coprisamides H)

PDB for NP0350555 (coprisamides H)

3D PDB for NP0350555 (coprisamides H)

SMILES for NP0350555 (coprisamides H)

INCHI for NP0350555 (coprisamides H)

Structure for NP0350555 (coprisamides H)

3D Structure for NP0350555 (coprisamides H)