NP-MRD: Showing NP-Card for 4-[(1e)-3-({4-[(3-aminopropyl)amino]butyl}[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]amino)prop-1-en-1-yl]-2-methoxyphenol (NP0330594)

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Record Information

Version

2.0

Created at

2022-09-12 16:05:29 UTC

Updated at

2022-09-12 16:05:29 UTC

NP-MRD ID

NP0330594

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[(1e)-3-({4-[(3-aminopropyl)amino]butyl}[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]amino)prop-1-en-1-yl]-2-methoxyphenol

Description

4-[(1e)-3-({4-[(3-aminopropyl)amino]butyl}[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]amino)prop-1-en-1-yl]-2-methoxyphenol is found in Dianthus caryophyllus.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122218052D          

 34 35  0  0  0  0            999 V2000
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309122218052D          

 34 35  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0330594

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\CN(CCCCNCCCN)C\C=C\C2=CC=C(O)C(OC)=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H39N3O4/c1-33-26-20-22(10-12-24(26)31)8-5-18-30(17-4-3-15-29-16-7-14-28)19-6-9-23-11-13-25(32)27(21-23)34-2/h5-6,8-13,20-21,29,31-32H,3-4,7,14-19,28H2,1-2H3/b8-5+,9-6+

> <INCHI_KEY>
JMNHYFJQGCEGHL-XVYDYJIPSA-N

> <FORMULA>
C27H39N3O4

> <MOLECULAR_WEIGHT>
469.626

> <EXACT_MASS>
469.294056748

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
55.44602965856669

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1E)-3-({4-[(3-aminopropyl)amino]butyl}[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]amino)prop-1-en-1-yl]-2-methoxyphenol

> <JCHEM_LOGP>
2.3384445106175797

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
10.717510244940364

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.68892743612912

> <JCHEM_PKA_STRONGEST_BASIC>
10.168875660998571

> <JCHEM_POLAR_SURFACE_AREA>
100.21000000000001

> <JCHEM_REFRACTIVITY>
141.7883

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1E)-3-({4-[(3-aminopropyl)amino]butyl}[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]amino)prop-1-en-1-yl]-2-methoxyphenol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+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       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.001  -5.390   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      10.669  -4.620   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      16.004  -4.620   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   33                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   31                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   22                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   13                                                       
CONECT   22    9   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31    5   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32    3   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₉N₃O₄

Average Mass

469.6260 Da

Monoisotopic Mass

469.29406 Da

IUPAC Name

4-[(1E)-3-({4-[(3-aminopropyl)amino]butyl}[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]amino)prop-1-en-1-yl]-2-methoxyphenol

Traditional Name

4-[(1E)-3-({4-[(3-aminopropyl)amino]butyl}[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]amino)prop-1-en-1-yl]-2-methoxyphenol

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\CN(CCCCNCCCN)C\C=C\C2=CC=C(O)C(OC)=C2)=CC=C1O

InChI Identifier

InChI=1S/C27H39N3O4/c1-33-26-20-22(10-12-24(26)31)8-5-18-30(17-4-3-15-29-16-7-14-28)19-6-9-23-11-13-25(32)27(21-23)34-2/h5-6,8-13,20-21,29,31-32H,3-4,7,14-19,28H2,1-2H3/b8-5+,9-6+

InChI Key

JMNHYFJQGCEGHL-XVYDYJIPSA-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
Dianthus caryophyllus	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	2.34	ChemAxon
pKa (Strongest Acidic)	9.69	ChemAxon
pKa (Strongest Basic)	10.17	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	100.21 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	141.79 m³·mol⁻¹	ChemAxon
Polarizability	55.45 Å³	ChemAxon
Number of Rings	2	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 4-[(1e)-3-({4-[(3-aminopropyl)amino]butyl}[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]amino)prop-1-en-1-yl]-2-methoxyphenol (NP0330594)

MOL for NP0330594 (4-[(1e)-3-({4-[(3-aminopropyl)amino]butyl}[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]amino)prop-1-en-1-yl]-2-methoxyphenol)

3D MOL for NP0330594 (4-[(1e)-3-({4-[(3-aminopropyl)amino]butyl}[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]amino)prop-1-en-1-yl]-2-methoxyphenol)

3D SDF for NP0330594 (4-[(1e)-3-({4-[(3-aminopropyl)amino]butyl}[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]amino)prop-1-en-1-yl]-2-methoxyphenol)

3D-SDF for NP0330594 (4-[(1e)-3-({4-[(3-aminopropyl)amino]butyl}[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]amino)prop-1-en-1-yl]-2-methoxyphenol)

PDB for NP0330594 (4-[(1e)-3-({4-[(3-aminopropyl)amino]butyl}[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]amino)prop-1-en-1-yl]-2-methoxyphenol)

3D PDB for NP0330594 (4-[(1e)-3-({4-[(3-aminopropyl)amino]butyl}[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]amino)prop-1-en-1-yl]-2-methoxyphenol)

SMILES for NP0330594 (4-[(1e)-3-({4-[(3-aminopropyl)amino]butyl}[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]amino)prop-1-en-1-yl]-2-methoxyphenol)

INCHI for NP0330594 (4-[(1e)-3-({4-[(3-aminopropyl)amino]butyl}[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]amino)prop-1-en-1-yl]-2-methoxyphenol)

Structure for NP0330594 (4-[(1e)-3-({4-[(3-aminopropyl)amino]butyl}[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]amino)prop-1-en-1-yl]-2-methoxyphenol)

3D Structure for NP0330594 (4-[(1e)-3-({4-[(3-aminopropyl)amino]butyl}[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]amino)prop-1-en-1-yl]-2-methoxyphenol)