NP-MRD: Showing NP-Card for (2e)-3-(3,4-dihydroxyphenyl)-n-{3-[(2e)-3-(3,4-dihydroxyphenyl)-n-(4-{[(2e)-3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}butyl)prop-2-enamido]propyl}prop-2-enimidic acid (NP0307299)

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Record Information

Version

1.0

Created at

2022-09-11 00:19:55 UTC

Updated at

2022-09-11 00:19:55 UTC

NP-MRD ID

NP0307299

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e)-3-(3,4-dihydroxyphenyl)-n-{3-[(2e)-3-(3,4-dihydroxyphenyl)-n-(4-{[(2e)-3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}butyl)prop-2-enamido]propyl}prop-2-enimidic acid

Description

N1,N5,N10-tricaffeoyl spermidine belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. (2e)-3-(3,4-dihydroxyphenyl)-n-{3-[(2e)-3-(3,4-dihydroxyphenyl)-n-(4-{[(2e)-3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}butyl)prop-2-enamido]propyl}prop-2-enimidic acid is found in Quercus dentata. It was first documented in 2008 (PMID: 18575741). N1,N5,N10-tricaffeoyl spermidine is an extremely weak basic (essentially neutral) compound (based on its pKa) (PMID: 28884543) (PMID: 24239547) (PMID: 21387426).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306282022512D          

 46 48  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306282022512D          

 46 48  0  0  0  0            999 V2000
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   -1.0628    1.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3483    1.0351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3661    1.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806    1.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7950    1.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095    1.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241    1.4476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9385    1.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6530    1.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3675    1.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0819    1.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2225   -0.2023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9208    2.2727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3483    0.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0492   -0.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3795   -0.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3795   -1.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0940   -1.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0940   -2.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8085   -2.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5229   -2.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5229   -1.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8085   -1.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2288   -2.6801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9385    0.2104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7964    1.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5109    1.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5109    2.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7964    2.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0819    2.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2226    2.6836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2226    1.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2353   -1.0364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2223    1.0369    0.0000 O   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
  1  6  2  0  0  0  0
  5  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  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
  2 24  1  0  0  0  0
  9 25  2  0  0  0  0
 14 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 30 35  2  0  0  0  0
 33 36  1  0  0  0  0
 20 37  2  0  0  0  0
 23 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 23 42  1  0  0  0  0
 40 43  1  0  0  0  0
  1 44  1  0  0  0  0
 34 45  1  0  0  0  0
 39 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0307299

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(\C=C\C(=O)NCCCN(CCCCNC(=O)\C=C\C2=CC(O)=C(O)C=C2)C(=O)\C=C\C2=CC(O)=C(O)C=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H37N3O9/c38-26-10-4-23(20-29(26)41)7-13-32(44)35-16-1-2-18-37(34(46)15-9-25-6-12-28(40)31(43)22-25)19-3-17-36-33(45)14-8-24-5-11-27(39)30(42)21-24/h4-15,20-22,38-43H,1-3,16-19H2,(H,35,44)(H,36,45)/b13-7+,14-8+,15-9+

> <INCHI_KEY>
ZKNHGZHOGBDPIA-ZOWBABNGSA-N

> <FORMULA>
C34H37N3O9

> <MOLECULAR_WEIGHT>
631.682

> <EXACT_MASS>
631.252979783

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
68.74385876618331

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-(3,4-dihydroxyphenyl)-N-{3-[(2E)-3-(3,4-dihydroxyphenyl)-N-{4-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]butyl}prop-2-enamido]propyl}prop-2-enamide

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
3.3549755340000003

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.220421029729122

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.743470525289187

> <JCHEM_PKA_STRONGEST_BASIC>
0.06350961733513294

> <JCHEM_POLAR_SURFACE_AREA>
199.88999999999996

> <JCHEM_REFRACTIVITY>
176.55589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(3,4-dihydroxyphenyl)-N-{3-[(2E)-3-(3,4-dihydroxyphenyl)-N-{4-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]butyl}prop-2-enamido]propyl}prop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-JUN-20         0                                  
HETATM    1  C   UNK     0     -14.015   1.932   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.015   0.392   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.681  -0.378   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.347   0.392   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.347   1.932   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.681   2.702   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.986   2.702   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.653   1.932   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.319   2.702   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -5.985   1.932   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -4.651   2.702   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.318   1.932   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.984   2.702   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -0.650   1.932   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       0.683   2.702   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.017   1.932   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.351   2.702   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.684   1.932   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       6.018   2.702   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       7.352   1.932   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.686   2.702   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.019   1.932   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.353   2.702   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -15.349  -0.378   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -7.319   4.242   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.650   0.392   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.959  -0.363   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.708  -0.392   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.708  -1.932   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.042  -2.702   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.042  -4.242   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.376  -5.012   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.709  -4.242   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.709  -2.702   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.376  -1.932   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.027  -5.003   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       7.352   0.393   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      12.687   1.932   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.020   2.702   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.020   4.242   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.687   5.012   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.353   4.242   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      15.349   5.009   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -15.349   2.702   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       6.039  -1.935   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      15.348   1.936   0.000  0.00  0.00           O+0
CONECT    1    2    6   44                                                  
CONECT    2    1    3   24                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   25                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   26                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   37                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   38   42                                                  
CONECT   24    2                                                            
CONECT   25    9                                                            
CONECT   26   14   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35   45                                                  
CONECT   35   34   30                                                       
CONECT   36   33                                                            
CONECT   37   20                                                            
CONECT   38   23   39                                                       
CONECT   39   38   40   46                                                  
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41   23                                                       
CONECT   43   40                                                            
CONECT   44    1                                                            
CONECT   45   34                                                            
CONECT   46   39                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₃₇N₃O₉

Average Mass

631.6820 Da

Monoisotopic Mass

631.25298 Da

IUPAC Name

(2E)-3-(3,4-dihydroxyphenyl)-N-{3-[(2E)-3-(3,4-dihydroxyphenyl)-N-{4-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]butyl}prop-2-enamido]propyl}prop-2-enamide

Traditional Name

(2E)-3-(3,4-dihydroxyphenyl)-N-{3-[(2E)-3-(3,4-dihydroxyphenyl)-N-{4-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]butyl}prop-2-enamido]propyl}prop-2-enamide

CAS Registry Number

Not Available

SMILES

OC1=CC=C(\C=C\C(=O)NCCCN(CCCCNC(=O)\C=C\C2=CC(O)=C(O)C=C2)C(=O)\C=C\C2=CC(O)=C(O)C=C2)C=C1O

InChI Identifier

InChI=1S/C34H37N3O9/c38-26-10-4-23(20-29(26)41)7-13-32(44)35-16-1-2-18-37(34(46)15-9-25-6-12-28(40)31(43)22-25)19-3-17-36-33(45)14-8-24-5-11-27(39)30(42)21-24/h4-15,20-22,38-43H,1-3,16-19H2,(H,35,44)(H,36,45)/b13-7+,14-8+,15-9+

InChI Key

ZKNHGZHOGBDPIA-ZOWBABNGSA-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
Quercus dentata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acids and derivatives

Alternative Parents

Substituents

Cinnamic acid amide
Hydroxycinnamic acid or derivatives
Catechol
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

hydroxycinnamic acid (CHEBI:81478 )

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	3.35	ALOGPS
logP	3.35	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	8.74	ChemAxon
pKa (Strongest Basic)	0.064	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	199.89 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	176.56 m³·mol⁻¹	ChemAxon
Polarizability	68.74 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

24785365

KEGG Compound ID

C18070

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15241070

PDB ID

Not Available

ChEBI ID

81478

Good Scents ID

Not Available

References

General References

Li SF, Yuan MY, Zhang LW: [Simultaneous determination of four coumaroylspermidine constituents in Carthamus tinctorius by HPLC-DAD]. Zhongguo Zhong Yao Za Zhi. 2016 Apr;41(8):1480-1484. doi: 10.4268/cjcmm20160819. [PubMed:28884543 ]
Hayashi Y, Sugiyama H, Suganami A, Higashi K, Kashiwagi K, Igarashi K, Kawauchi S, Tamura Y: Prediction of the interaction between spermidine and the G-G mismatch containing acceptor stem in tRNA(Ile): molecular modeling, density functional theory, and molecular dynamics study. Biochem Biophys Res Commun. 2013 Nov 29;441(4):999-1004. doi: 10.1016/j.bbrc.2013.11.016. Epub 2013 Nov 12. [PubMed:24239547 ]
Maruyoshi K, Yamaguchi T, Demura T, Matsumori N, Oishi T, Murata M: Conformations of spermine in adenosine triphosphate complex: the structural basis for weak bimolecular interactions of major cellular electrolytes. Chemistry. 2011 Apr 18;17(17):4788-95. doi: 10.1002/chem.201002759. Epub 2011 Mar 8. [PubMed:21387426 ]
Esteves-Souza A, Lucio KA, Da Cunha AS, Da Cunha Pinto A, Da Silva Lima EL, Camara CA, Vargas MD, Gattass CR: Antitumoral activity of new polyamine-naphthoquinone conjugates. Oncol Rep. 2008 Jul;20(1):225-31. [PubMed:18575741 ]
LOTUS database [Link]

Showing NP-Card for (2e)-3-(3,4-dihydroxyphenyl)-n-{3-[(2e)-3-(3,4-dihydroxyphenyl)-n-(4-{[(2e)-3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}butyl)prop-2-enamido]propyl}prop-2-enimidic acid (NP0307299)

MOL for NP0307299 ((2e)-3-(3,4-dihydroxyphenyl)-n-{3-[(2e)-3-(3,4-dihydroxyphenyl)-n-(4-{[(2e)-3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}butyl)prop-2-enamido]propyl}prop-2-enimidic acid)

3D MOL for NP0307299 ((2e)-3-(3,4-dihydroxyphenyl)-n-{3-[(2e)-3-(3,4-dihydroxyphenyl)-n-(4-{[(2e)-3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}butyl)prop-2-enamido]propyl}prop-2-enimidic acid)

3D SDF for NP0307299 ((2e)-3-(3,4-dihydroxyphenyl)-n-{3-[(2e)-3-(3,4-dihydroxyphenyl)-n-(4-{[(2e)-3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}butyl)prop-2-enamido]propyl}prop-2-enimidic acid)

3D-SDF for NP0307299 ((2e)-3-(3,4-dihydroxyphenyl)-n-{3-[(2e)-3-(3,4-dihydroxyphenyl)-n-(4-{[(2e)-3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}butyl)prop-2-enamido]propyl}prop-2-enimidic acid)

PDB for NP0307299 ((2e)-3-(3,4-dihydroxyphenyl)-n-{3-[(2e)-3-(3,4-dihydroxyphenyl)-n-(4-{[(2e)-3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}butyl)prop-2-enamido]propyl}prop-2-enimidic acid)

3D PDB for NP0307299 ((2e)-3-(3,4-dihydroxyphenyl)-n-{3-[(2e)-3-(3,4-dihydroxyphenyl)-n-(4-{[(2e)-3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}butyl)prop-2-enamido]propyl}prop-2-enimidic acid)

SMILES for NP0307299 ((2e)-3-(3,4-dihydroxyphenyl)-n-{3-[(2e)-3-(3,4-dihydroxyphenyl)-n-(4-{[(2e)-3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}butyl)prop-2-enamido]propyl}prop-2-enimidic acid)

INCHI for NP0307299 ((2e)-3-(3,4-dihydroxyphenyl)-n-{3-[(2e)-3-(3,4-dihydroxyphenyl)-n-(4-{[(2e)-3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}butyl)prop-2-enamido]propyl}prop-2-enimidic acid)

Structure for NP0307299 ((2e)-3-(3,4-dihydroxyphenyl)-n-{3-[(2e)-3-(3,4-dihydroxyphenyl)-n-(4-{[(2e)-3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}butyl)prop-2-enamido]propyl}prop-2-enimidic acid)

3D Structure for NP0307299 ((2e)-3-(3,4-dihydroxyphenyl)-n-{3-[(2e)-3-(3,4-dihydroxyphenyl)-n-(4-{[(2e)-3-(3,4-dihydroxyphenyl)-1-hydroxyprop-2-en-1-ylidene]amino}butyl)prop-2-enamido]propyl}prop-2-enimidic acid)