NP-MRD: Showing NP-Card for 5-{2-[1-(4-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}butyl)-2-oxo-5h-pyrrol-3-yl]ethyl}-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid (NP0205305)

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Record Information

Version

2.0

Created at

2022-09-05 01:11:11 UTC

Updated at

2022-09-05 01:11:11 UTC

NP-MRD ID

NP0205305

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-{2-[1-(4-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}butyl)-2-oxo-5h-pyrrol-3-yl]ethyl}-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid

Description

5-{2-[1-(4-{[1-Hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}butyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]ethyl}-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. 5-{2-[1-(4-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}butyl)-2-oxo-5h-pyrrol-3-yl]ethyl}-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid is found in Echinodorus macrophyllus. 5-{2-[1-(4-{[1-Hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}butyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]ethyl}-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201502562D          

 42 45  0  0  0  0            999 V2000
  -13.0844   -2.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
  3 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004201502562D          

 42 45  0  0  0  0            999 V2000
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   -9.5120   -1.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7975   -2.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0831   -1.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0831   -0.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3686   -2.0749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6541   -1.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9397   -2.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2252   -1.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5107   -2.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7962   -1.6624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7100   -0.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9030   -0.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4905   -1.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701   -1.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3345   -2.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5140   -2.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -1.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7414   -3.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5419   -3.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1683   -3.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6322   -3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596   -2.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327   -3.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2865   -2.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3144   -1.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875   -1.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6601   -2.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2332   -3.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0337   -2.8992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058   -3.8918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0426   -1.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8710   -2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2265   -2.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9410   -3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6554   -2.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3699   -3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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  2  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  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 18 37  1  0  0  0  0
 15 37  1  0  0  0  0
 37 38  2  0  0  0  0
  5 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
  3 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0205305

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C=CC(=O)NCCCCN2CC=C(CCC3(C)C(C)CCC4(C)C3CCC=C4C(O)=O)C2=O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H46N2O6/c1-23-14-17-34(3)26(32(40)41)8-7-9-29(34)33(23,2)18-15-25-16-21-36(31(25)39)20-6-5-19-35-30(38)13-11-24-10-12-27(37)28(22-24)42-4/h8,10-13,16,22-23,29,37H,5-7,9,14-15,17-21H2,1-4H3,(H,35,38)(H,40,41)

> <INCHI_KEY>
SKUWXWSNUIEEMR-UHFFFAOYSA-N

> <FORMULA>
C34H46N2O6

> <MOLECULAR_WEIGHT>
578.75

> <EXACT_MASS>
578.335587209

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
66.93397058229814

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[2-(1-{4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]butyl}-2-oxo-2,5-dihydro-1H-pyrrol-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid

> <ALOGPS_LOGP>
5.63

> <JCHEM_LOGP>
5.141129151666668

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.888671398634294

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.678616868895942

> <JCHEM_PKA_STRONGEST_BASIC>
0.13168949783778205

> <JCHEM_POLAR_SURFACE_AREA>
116.17

> <JCHEM_REFRACTIVITY>
165.67890000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.83e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[2-(1-{4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]butyl}-2-oxo-5H-pyrrol-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0     -24.424  -3.873   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -23.090  -3.103   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -21.757  -3.873   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -20.423  -3.103   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -19.089  -3.873   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -17.756  -3.103   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -16.422  -3.873   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -15.088  -3.103   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0     -15.088  -1.563   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0     -13.755  -3.873   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0     -12.421  -3.103   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -11.087  -3.873   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.754  -3.103   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.420  -3.873   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -7.086  -3.103   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -6.925  -1.572   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.419  -1.251   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.649  -2.585   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.117  -2.746   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.491  -4.153   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.959  -4.314   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.067  -2.778   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.384  -5.794   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.878  -6.167   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.314  -6.902   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.180  -6.529   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.605  -5.049   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.674  -6.157   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.535  -3.941   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.959  -2.461   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.453  -2.088   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.523  -3.196   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.099  -4.677   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.169  -5.784   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.663  -5.412   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       3.744  -7.265   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.679  -3.730   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.359  -5.236   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -19.089  -5.413   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -20.423  -6.183   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -21.757  -5.413   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -23.090  -6.183   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   41                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   39                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   37                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   37                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   29                                             
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29   33                                             
CONECT   28   27                                                            
CONECT   29   27   21   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   27   34                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   18   15   38                                                  
CONECT   38   37                                                            
CONECT   39    5   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40    3   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

View in JSmol

Synonyms

Value	Source
5-{2-[1-(4-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}butyl)-2-oxo-2,5-dihydro-1H-pyrrol-3-yl]ethyl}-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate	Generator

Chemical Formula

C₃₄H₄₆N₂O₆

Average Mass

578.7500 Da

Monoisotopic Mass

578.33559 Da

IUPAC Name

5-[2-(1-{4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]butyl}-2-oxo-2,5-dihydro-1H-pyrrol-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid

Traditional Name

5-[2-(1-{4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]butyl}-2-oxo-5H-pyrrol-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CC(=O)NCCCCN2CC=C(CCC3(C)C(C)CCC4(C)C3CCC=C4C(O)=O)C2=O)=CC=C1O

InChI Identifier

InChI=1S/C34H46N2O6/c1-23-14-17-34(3)26(32(40)41)8-7-9-29(34)33(23,2)18-15-25-16-21-36(31(25)39)20-6-5-19-35-30(38)13-11-24-10-12-27(37)28(22-24)42-4/h8,10-13,16,22-23,29,37H,5-7,9,14-15,17-21H2,1-4H3,(H,35,38)(H,40,41)

InChI Key

SKUWXWSNUIEEMR-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

Species Name	Source	Reference
Echinodorus macrophyllus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Colensane and clerodane diterpenoids

Alternative Parents

Substituents

Clerodane diterpenoid
Cinnamic acid amide
Cinnamic acid or derivatives
Hydroxycinnamic acid or derivatives
Methoxyphenol
Anisole
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Pyrroline
Carboxamide group
Secondary carboxylic acid amide
Lactam
Monocarboxylic acid or derivatives
Azacycle
Ether
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Organic oxide
Carbonyl group
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	5.63	ALOGPS
logP	5.14	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	4.68	ChemAxon
pKa (Strongest Basic)	0.13	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	116.17 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	165.68 m³·mol⁻¹	ChemAxon
Polarizability	66.93 Å³	ChemAxon
Number of Rings	4	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

Not Available

PDB ID

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References

General References

LOTUS database [Link]

Showing NP-Card for 5-{2-[1-(4-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}butyl)-2-oxo-5h-pyrrol-3-yl]ethyl}-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid (NP0205305)

MOL for NP0205305 (5-{2-[1-(4-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}butyl)-2-oxo-5h-pyrrol-3-yl]ethyl}-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid)

3D MOL for NP0205305 (5-{2-[1-(4-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}butyl)-2-oxo-5h-pyrrol-3-yl]ethyl}-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid)

3D SDF for NP0205305 (5-{2-[1-(4-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}butyl)-2-oxo-5h-pyrrol-3-yl]ethyl}-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid)

3D-SDF for NP0205305 (5-{2-[1-(4-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}butyl)-2-oxo-5h-pyrrol-3-yl]ethyl}-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid)

PDB for NP0205305 (5-{2-[1-(4-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}butyl)-2-oxo-5h-pyrrol-3-yl]ethyl}-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid)

3D PDB for NP0205305 (5-{2-[1-(4-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}butyl)-2-oxo-5h-pyrrol-3-yl]ethyl}-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid)

SMILES for NP0205305 (5-{2-[1-(4-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}butyl)-2-oxo-5h-pyrrol-3-yl]ethyl}-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid)

INCHI for NP0205305 (5-{2-[1-(4-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}butyl)-2-oxo-5h-pyrrol-3-yl]ethyl}-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid)

Structure for NP0205305 (5-{2-[1-(4-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}butyl)-2-oxo-5h-pyrrol-3-yl]ethyl}-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid)

3D Structure for NP0205305 (5-{2-[1-(4-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}butyl)-2-oxo-5h-pyrrol-3-yl]ethyl}-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid)