NP-MRD: Showing NP-Card for (2z)-1-[(8s)-13-carboximidoyl-6-hydroxy-8-phenyl-1,5,9,13-tetraazacycloheptadec-5-en-1-yl]-3-phenylprop-2-en-1-one (NP0243794)

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Record Information

Version

2.0

Created at

2022-09-07 04:25:30 UTC

Updated at

2022-09-07 04:25:31 UTC

NP-MRD ID

NP0243794

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2z)-1-[(8s)-13-carboximidoyl-6-hydroxy-8-phenyl-1,5,9,13-tetraazacycloheptadec-5-en-1-yl]-3-phenylprop-2-en-1-one

Description

(2z)-1-[(8s)-13-carboximidoyl-6-hydroxy-8-phenyl-1,5,9,13-tetraazacycloheptadec-5-en-1-yl]-3-phenylprop-2-en-1-one is found in Incarvillea sinensis.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072206252D          

 37 39  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309072206252D          

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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
  4 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0243794

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N=CN1CCCCN(CCCN=C(O)C[C@H](NCCC1)C1=CC=CC=C1)C(=O)\C=C/C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H39N5O2/c30-24-33-19-7-8-21-34(29(36)16-15-25-11-3-1-4-12-25)22-10-18-32-28(35)23-27(31-17-9-20-33)26-13-5-2-6-14-26/h1-6,11-16,24,27,30-31H,7-10,17-23H2,(H,32,35)/b16-15-,30-24+/t27-/m0/s1

> <INCHI_KEY>
NFLWYWGWAOASJD-BSBDGSHSSA-N

> <FORMULA>
C29H39N5O2

> <MOLECULAR_WEIGHT>
489.664

> <EXACT_MASS>
489.310375516

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
54.414565516622716

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-1-[(8S)-13-carboximidoyl-6-hydroxy-8-phenyl-1,5,9,13-tetraazacycloheptadec-5-en-1-yl]-3-phenylprop-2-en-1-one

> <JCHEM_LOGP>
1.3385650530894277

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5548423860659852

> <JCHEM_PKA_STRONGEST_BASIC>
11.724737584905263

> <JCHEM_POLAR_SURFACE_AREA>
92.02000000000001

> <JCHEM_REFRACTIVITY>
157.64889999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-1-[(8S)-13-carboximidoyl-6-hydroxy-8-phenyl-1,5,9,13-tetraazacycloheptadec-5-en-1-yl]-3-phenylprop-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  H   UNK     0       1.340  19.324   0.000  0.00  0.00           H+0
HETATM    2  N   UNK     0       1.819  17.860   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       3.036  16.917   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.828  15.392   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       4.335  15.712   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.105  14.378   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.074  13.234   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.667  10.780   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -1.334   8.470   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667  12.320   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.335  12.320   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.001  14.630   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      -1.334  13.090   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      -0.000  13.860   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.000  15.400   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.334  16.170   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   37                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   20                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20    9   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   34                                                  
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
CONECT   34   27   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36    4                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₉N₅O₂

Average Mass

489.6640 Da

Monoisotopic Mass

489.31038 Da

IUPAC Name

(2Z)-1-[(8S)-13-carboximidoyl-6-hydroxy-8-phenyl-1,5,9,13-tetraazacycloheptadec-5-en-1-yl]-3-phenylprop-2-en-1-one

Traditional Name

(2Z)-1-[(8S)-13-carboximidoyl-6-hydroxy-8-phenyl-1,5,9,13-tetraazacycloheptadec-5-en-1-yl]-3-phenylprop-2-en-1-one

CAS Registry Number

Not Available

SMILES

[H]N=CN1CCCCN(CCCN=C(O)C[C@H](NCCC1)C1=CC=CC=C1)C(=O)\C=C/C1=CC=CC=C1

InChI Identifier

InChI=1S/C29H39N5O2/c30-24-33-19-7-8-21-34(29(36)16-15-25-11-3-1-4-12-25)22-10-18-32-28(35)23-27(31-17-9-20-33)26-13-5-2-6-14-26/h1-6,11-16,24,27,30-31H,7-10,17-23H2,(H,32,35)/b16-15-,30-24+/t27-/m0/s1

InChI Key

NFLWYWGWAOASJD-BSBDGSHSSA-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

Species Name	Source	Reference
Incarvillea sinensis	LOTUS Database	35616633

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	1.34	ChemAxon
pKa (Strongest Acidic)	3.55	ChemAxon
pKa (Strongest Basic)	11.72	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	92.02 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	157.65 m³·mol⁻¹	ChemAxon
Polarizability	54.41 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2z)-1-[(8s)-13-carboximidoyl-6-hydroxy-8-phenyl-1,5,9,13-tetraazacycloheptadec-5-en-1-yl]-3-phenylprop-2-en-1-one (NP0243794)

MOL for NP0243794 ((2z)-1-[(8s)-13-carboximidoyl-6-hydroxy-8-phenyl-1,5,9,13-tetraazacycloheptadec-5-en-1-yl]-3-phenylprop-2-en-1-one)

3D MOL for NP0243794 ((2z)-1-[(8s)-13-carboximidoyl-6-hydroxy-8-phenyl-1,5,9,13-tetraazacycloheptadec-5-en-1-yl]-3-phenylprop-2-en-1-one)

3D SDF for NP0243794 ((2z)-1-[(8s)-13-carboximidoyl-6-hydroxy-8-phenyl-1,5,9,13-tetraazacycloheptadec-5-en-1-yl]-3-phenylprop-2-en-1-one)

3D-SDF for NP0243794 ((2z)-1-[(8s)-13-carboximidoyl-6-hydroxy-8-phenyl-1,5,9,13-tetraazacycloheptadec-5-en-1-yl]-3-phenylprop-2-en-1-one)

PDB for NP0243794 ((2z)-1-[(8s)-13-carboximidoyl-6-hydroxy-8-phenyl-1,5,9,13-tetraazacycloheptadec-5-en-1-yl]-3-phenylprop-2-en-1-one)

3D PDB for NP0243794 ((2z)-1-[(8s)-13-carboximidoyl-6-hydroxy-8-phenyl-1,5,9,13-tetraazacycloheptadec-5-en-1-yl]-3-phenylprop-2-en-1-one)

SMILES for NP0243794 ((2z)-1-[(8s)-13-carboximidoyl-6-hydroxy-8-phenyl-1,5,9,13-tetraazacycloheptadec-5-en-1-yl]-3-phenylprop-2-en-1-one)

INCHI for NP0243794 ((2z)-1-[(8s)-13-carboximidoyl-6-hydroxy-8-phenyl-1,5,9,13-tetraazacycloheptadec-5-en-1-yl]-3-phenylprop-2-en-1-one)

Structure for NP0243794 ((2z)-1-[(8s)-13-carboximidoyl-6-hydroxy-8-phenyl-1,5,9,13-tetraazacycloheptadec-5-en-1-yl]-3-phenylprop-2-en-1-one)

3D Structure for NP0243794 ((2z)-1-[(8s)-13-carboximidoyl-6-hydroxy-8-phenyl-1,5,9,13-tetraazacycloheptadec-5-en-1-yl]-3-phenylprop-2-en-1-one)