NP-MRD: Showing NP-Card for 3-benzyl-9-{[4-(buta-2,3-dien-1-yloxy)-3-hydroxyphenyl]methyl}-5,11-dihydroxy-1,7-dimethyl-6,12-bis(2-methylpropyl)-1,4,7,10-tetraazacyclododeca-4,10-diene-2,8-dione (NP0229572)

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Record Information

Version

2.0

Created at

2022-09-06 09:41:51 UTC

Updated at

2022-09-06 09:41:51 UTC

NP-MRD ID

NP0229572

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-benzyl-9-{[4-(buta-2,3-dien-1-yloxy)-3-hydroxyphenyl]methyl}-5,11-dihydroxy-1,7-dimethyl-6,12-bis(2-methylpropyl)-1,4,7,10-tetraazacyclododeca-4,10-diene-2,8-dione

Description

3-Benzyl-9-{[4-(buta-2,3-dien-1-yloxy)-3-hydroxyphenyl]methyl}-5,11-dihydroxy-1,7-dimethyl-6,12-bis(2-methylpropyl)-1,4,7,10-tetraazacyclododeca-4,10-diene-2,8-dione belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on 3-benzyl-9-{[4-(buta-2,3-dien-1-yloxy)-3-hydroxyphenyl]methyl}-5,11-dihydroxy-1,7-dimethyl-6,12-bis(2-methylpropyl)-1,4,7,10-tetraazacyclododeca-4,10-diene-2,8-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062211412D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309062211412D          

 46 48  0  0  0  0            999 V2000
    2.2539    7.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    5.7454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.2079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.2211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925    0.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368   -2.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -2.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    2.0329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4694    1.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    4.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 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
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 32 24  1  4  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 11 42  1  0  0  0  0
 42 43  2  0  0  0  0
  9 44  1  0  0  0  0
 44 45  2  0  0  0  0
  6 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0229572

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC1N(C)C(=O)C(CC2=CC=CC=C2)N=C(O)C(CC(C)C)N(C)C(=O)C(CC2=CC=C(OCC=C=C)C(O)=C2)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H48N4O6/c1-8-9-17-46-32-16-15-26(22-31(32)41)21-28-36(45)40(7)29(18-23(2)3)33(42)37-27(20-25-13-11-10-12-14-25)35(44)39(6)30(19-24(4)5)34(43)38-28/h9-16,22-24,27-30,41H,1,17-21H2,2-7H3,(H,37,42)(H,38,43)

> <INCHI_KEY>
JNLPGFMPPFHKLO-UHFFFAOYSA-N

> <FORMULA>
C36H48N4O6

> <MOLECULAR_WEIGHT>
632.802

> <EXACT_MASS>
632.357385282

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
70.18799145580782

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-benzyl-9-{[4-(buta-2,3-dien-1-yloxy)-3-hydroxyphenyl]methyl}-5,11-dihydroxy-1,7-dimethyl-6,12-bis(2-methylpropyl)-1,4,7,10-tetraazacyclododeca-4,10-diene-2,8-dione

> <JCHEM_LOGP>
5.4042831009922905

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.542445741716061

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.964037752529657

> <JCHEM_PKA_STRONGEST_BASIC>
5.302489004276973

> <JCHEM_POLAR_SURFACE_AREA>
135.26

> <JCHEM_REFRACTIVITY>
178.50010000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-benzyl-9-{[4-(buta-2,3-dien-1-yloxy)-3-hydroxyphenyl]methyl}-5,11-dihydroxy-1,7-dimethyl-6,12-bis(2-methylpropyl)-1,4,7,10-tetraazacyclododeca-4,10-diene-2,8-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       4.207  14.575   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.874  13.805   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540  13.035   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540  11.495   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.874  10.725   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.874   9.185   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.207   8.415   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.207   6.875   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.874   6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.874   4.565   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.207   3.795   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       4.207   2.255   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       3.437   0.921   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.897   0.921   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.207  -0.413   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.437  -1.746   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.207  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.747  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.437  -4.414   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       5.747  -0.413   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       6.146   1.075   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.081  -1.183   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.081  -2.723   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.415  -0.413   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.748  -1.183   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.748  -2.723   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.082  -3.493   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.082  -5.033   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.748  -5.803   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.415  -5.033   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.415  -3.493   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       8.415   1.127   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       9.185   2.461   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.725   2.461   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.415   3.795   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.185   5.128   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.415   6.462   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.875   6.462   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.185   7.796   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       6.875   3.795   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       6.476   2.307   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.541   4.565   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.541   6.105   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.540   6.875   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.540   8.415   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.206   9.185   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   45                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   44                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   42                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   24   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   35   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   11   43                                                  
CONECT   43   42                                                            
CONECT   44    9   45                                                       
CONECT   45   44    6   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₈N₄O₆

Average Mass

632.8020 Da

Monoisotopic Mass

632.35739 Da

IUPAC Name

3-benzyl-9-{[4-(buta-2,3-dien-1-yloxy)-3-hydroxyphenyl]methyl}-5,11-dihydroxy-1,7-dimethyl-6,12-bis(2-methylpropyl)-1,4,7,10-tetraazacyclododeca-4,10-diene-2,8-dione

Traditional Name

3-benzyl-9-{[4-(buta-2,3-dien-1-yloxy)-3-hydroxyphenyl]methyl}-5,11-dihydroxy-1,7-dimethyl-6,12-bis(2-methylpropyl)-1,4,7,10-tetraazacyclododeca-4,10-diene-2,8-dione

CAS Registry Number

Not Available

SMILES

CC(C)CC1N(C)C(=O)C(CC2=CC=CC=C2)N=C(O)C(CC(C)C)N(C)C(=O)C(CC2=CC=C(OCC=C=C)C(O)=C2)N=C1O

InChI Identifier

InChI=1S/C36H48N4O6/c1-8-9-17-46-32-16-15-26(22-31(32)41)21-28-36(45)40(7)29(18-23(2)3)33(42)37-27(20-25-13-11-10-12-14-25)35(44)39(6)30(19-24(4)5)34(43)38-28/h9-16,22-24,27-30,41H,1,17-21H2,2-7H3,(H,37,42)(H,38,43)

InChI Key

JNLPGFMPPFHKLO-UHFFFAOYSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Macrolactam
Alpha-amino acid or derivatives
Phenoxy compound
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	5.4	ChemAxon
pKa (Strongest Acidic)	1.96	ChemAxon
pKa (Strongest Basic)	5.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	135.26 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	178.5 m³·mol⁻¹	ChemAxon
Polarizability	70.19 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

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

163069900

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-benzyl-9-{[4-(buta-2,3-dien-1-yloxy)-3-hydroxyphenyl]methyl}-5,11-dihydroxy-1,7-dimethyl-6,12-bis(2-methylpropyl)-1,4,7,10-tetraazacyclododeca-4,10-diene-2,8-dione (NP0229572)

MOL for NP0229572 (3-benzyl-9-{[4-(buta-2,3-dien-1-yloxy)-3-hydroxyphenyl]methyl}-5,11-dihydroxy-1,7-dimethyl-6,12-bis(2-methylpropyl)-1,4,7,10-tetraazacyclododeca-4,10-diene-2,8-dione)

3D MOL for NP0229572 (3-benzyl-9-{[4-(buta-2,3-dien-1-yloxy)-3-hydroxyphenyl]methyl}-5,11-dihydroxy-1,7-dimethyl-6,12-bis(2-methylpropyl)-1,4,7,10-tetraazacyclododeca-4,10-diene-2,8-dione)

3D SDF for NP0229572 (3-benzyl-9-{[4-(buta-2,3-dien-1-yloxy)-3-hydroxyphenyl]methyl}-5,11-dihydroxy-1,7-dimethyl-6,12-bis(2-methylpropyl)-1,4,7,10-tetraazacyclododeca-4,10-diene-2,8-dione)

3D-SDF for NP0229572 (3-benzyl-9-{[4-(buta-2,3-dien-1-yloxy)-3-hydroxyphenyl]methyl}-5,11-dihydroxy-1,7-dimethyl-6,12-bis(2-methylpropyl)-1,4,7,10-tetraazacyclododeca-4,10-diene-2,8-dione)

PDB for NP0229572 (3-benzyl-9-{[4-(buta-2,3-dien-1-yloxy)-3-hydroxyphenyl]methyl}-5,11-dihydroxy-1,7-dimethyl-6,12-bis(2-methylpropyl)-1,4,7,10-tetraazacyclododeca-4,10-diene-2,8-dione)

3D PDB for NP0229572 (3-benzyl-9-{[4-(buta-2,3-dien-1-yloxy)-3-hydroxyphenyl]methyl}-5,11-dihydroxy-1,7-dimethyl-6,12-bis(2-methylpropyl)-1,4,7,10-tetraazacyclododeca-4,10-diene-2,8-dione)

SMILES for NP0229572 (3-benzyl-9-{[4-(buta-2,3-dien-1-yloxy)-3-hydroxyphenyl]methyl}-5,11-dihydroxy-1,7-dimethyl-6,12-bis(2-methylpropyl)-1,4,7,10-tetraazacyclododeca-4,10-diene-2,8-dione)

INCHI for NP0229572 (3-benzyl-9-{[4-(buta-2,3-dien-1-yloxy)-3-hydroxyphenyl]methyl}-5,11-dihydroxy-1,7-dimethyl-6,12-bis(2-methylpropyl)-1,4,7,10-tetraazacyclododeca-4,10-diene-2,8-dione)

Structure for NP0229572 (3-benzyl-9-{[4-(buta-2,3-dien-1-yloxy)-3-hydroxyphenyl]methyl}-5,11-dihydroxy-1,7-dimethyl-6,12-bis(2-methylpropyl)-1,4,7,10-tetraazacyclododeca-4,10-diene-2,8-dione)

3D Structure for NP0229572 (3-benzyl-9-{[4-(buta-2,3-dien-1-yloxy)-3-hydroxyphenyl]methyl}-5,11-dihydroxy-1,7-dimethyl-6,12-bis(2-methylpropyl)-1,4,7,10-tetraazacyclododeca-4,10-diene-2,8-dione)