NP-MRD: Showing NP-Card for (-)-Incarvillateine E (NP0072148)

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Record Information

Version

2.0

Created at

2022-04-28 17:31:47 UTC

Updated at

2022-04-28 17:31:48 UTC

NP-MRD ID

NP0072148

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Incarvillateine E

Description

3-(4R,4aS,6R,7S,7aS)-2,4,7-trimethyl-octahydro-1H-cyclopenta[c]pyridin-6-yl 1-(4R,4aS,6S,7S,7aS)-2,4,7-trimethyl-octahydro-1H-cyclopenta[c]pyridin-6-yl (1S,2S,3S,4R)-2-[(3E)-5-{[(4R,4aS,6R,7S,7aS)-2,4,7-trimethyl-octahydro-1H-cyclopenta[c]pyridin-6-yl]oxy}-3-methyl-5-oxopent-3-en-1-yl]-4-(4-hydroxy-3-methoxyphenyl)-1-methylcyclobutane-1,3-dicarboxylate belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. (-)-Incarvillateine E is found in Incarvillea sinensis . Based on a literature review very few articles have been published on 3-(4R,4aS,6R,7S,7aS)-2,4,7-trimethyl-octahydro-1H-cyclopenta[c]pyridin-6-yl 1-(4R,4aS,6S,7S,7aS)-2,4,7-trimethyl-octahydro-1H-cyclopenta[c]pyridin-6-yl (1S,2S,3S,4R)-2-[(3E)-5-{[(4R,4aS,6R,7S,7aS)-2,4,7-trimethyl-octahydro-1H-cyclopenta[c]pyridin-6-yl]oxy}-3-methyl-5-oxopent-3-en-1-yl]-4-(4-hydroxy-3-methoxyphenyl)-1-methylcyclobutane-1,3-dicarboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282219312D          

 64 71  0  0  1  0            999 V2000
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
  3 14  1  1  0  0  0
  3 15  1  6  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
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 18 19  1  0  0  0  0
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  2 30  1  6  0  0  0
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 32 49  1  0  0  0  0
  1 50  1  1  0  0  0
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 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 55 61  1  6  0  0  0
 60 62  1  0  0  0  0
 58 63  1  1  0  0  0
 54 64  1  6  0  0  0
M  END

     RDKit          3D

145152  0  0  0  0  0  0  0  0999 V2000
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    3.9193    1.4437    1.3131 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282219312D          

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> <DATABASE_ID>
NP0072148

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O)[C@H]1[C@H]([C@H](CC\C(C)=C\C(=O)O[C@@H]2C[C@@H]3[C@H](CN(C)C[C@@H]3C)[C@@H]2C)[C@]1(C)C(=O)O[C@H]1C[C@@H]2[C@H](CN(C)C[C@@H]2C)[C@@H]1C)C(=O)O[C@@H]1C[C@@H]2[C@H](CN(C)C[C@@H]2C)[C@@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C53H81N3O8/c1-28(17-48(58)62-44-19-36-29(2)22-54(9)25-39(36)32(44)5)13-15-42-49(51(59)63-45-20-37-30(3)23-55(10)26-40(37)33(45)6)50(35-14-16-43(57)47(18-35)61-12)53(42,8)52(60)64-46-21-38-31(4)24-56(11)27-41(38)34(46)7/h14,16-18,29-34,36-42,44-46,49-50,57H,13,15,19-27H2,1-12H3/b28-17+/t29-,30-,31-,32-,33-,34-,36-,37-,38-,39+,40+,41+,42-,44+,45+,46-,49-,50-,53-/m0/s1

> <INCHI_KEY>
LKEOSIWTLAAPOY-JMFRAURPSA-N

> <FORMULA>
C53H81N3O8

> <MOLECULAR_WEIGHT>
888.244

> <EXACT_MASS>
887.60236658

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
145

> <JCHEM_AVERAGE_POLARIZABILITY>
105.0043784514919

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(4R,4aS,6R,7S,7aS)-2,4,7-trimethyl-octahydro-1H-cyclopenta[c]pyridin-6-yl 1-(4R,4aS,6S,7S,7aS)-2,4,7-trimethyl-octahydro-1H-cyclopenta[c]pyridin-6-yl (1S,2S,3S,4R)-2-[(3E)-5-{[(4R,4aS,6R,7S,7aS)-2,4,7-trimethyl-octahydro-1H-cyclopenta[c]pyridin-6-yl]oxy}-3-methyl-5-oxopent-3-en-1-yl]-4-(4-hydroxy-3-methoxyphenyl)-1-methylcyclobutane-1,3-dicarboxylate

> <ALOGPS_LOGP>
5.80

> <JCHEM_LOGP>
6.874732900318349

> <ALOGPS_LOGS>
-5.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.347680347438866

> <JCHEM_PKA_STRONGEST_BASIC>
10.551862082553502

> <JCHEM_POLAR_SURFACE_AREA>
118.08000000000001

> <JCHEM_REFRACTIVITY>
251.6746000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4R,4aS,6R,7S,7aS)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl 1-(4R,4aS,6S,7S,7aS)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl (1S,2S,3S,4R)-2-[(3E)-5-{[(4R,4aS,6R,7S,7aS)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl]oxy}-3-methyl-5-oxopent-3-en-1-yl]-4-(4-hydroxy-3-methoxyphenyl)-1-methylcyclobutane-1,3-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -5.023  -2.637   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.112  -3.725   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.201  -2.637   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.112  -1.548   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.112  -0.008   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.446   0.762   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.446   2.302   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.112   3.072   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.778   2.302   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.778   0.762   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.445   3.072   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.111   2.302   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.112   4.612   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -8.514  -3.441   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.514  -1.832   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -9.867  -2.567   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -8.474  -0.292   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -9.787   0.512   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.908   2.048   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -11.405   2.407   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -12.210   1.094   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -11.210  -0.077   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.749   1.134   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -14.484   2.488   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0     -13.679   3.801   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0     -12.140   3.760   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -14.414   5.154   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -14.554  -0.179   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.737   3.048   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.112  -5.265   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.446  -6.035   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.446  -7.575   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.779  -8.345   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.779  -9.885   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -10.113 -10.655   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -7.446 -10.655   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -7.446 -12.195   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.692 -13.101   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.216 -14.565   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.676 -14.565   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.200 -13.101   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.735 -12.625   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.906 -15.899   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      -6.676 -17.233   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      -8.216 -17.233   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.986 -15.899   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -10.526 -15.899   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.906 -18.566   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.112  -8.345   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.483  -2.637   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -2.713  -3.970   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -2.713  -1.303   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.268  -2.549   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM   60  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       5.198  -2.843   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       2.530   1.777   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -0.744  -4.013   0.000  0.00  0.00           C+0
CONECT    1    2    4   50                                                  
CONECT    2    1    3   30                                                  
CONECT    3    2    4   14   15                                             
CONECT    4    3    1    5                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    5                                                       
CONECT   11    9   12                                                       
CONECT   12   11                                                            
CONECT   13    8                                                            
CONECT   14    3                                                            
CONECT   15    3   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20   29                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   18                                                       
CONECT   23   21   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   20                                                       
CONECT   27   25                                                            
CONECT   28   23                                                            
CONECT   29   19                                                            
CONECT   30    2   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   49                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   46                                                  
CONECT   40   39   41   43                                                  
CONECT   41   40   37   42                                                  
CONECT   42   41                                                            
CONECT   43   40   44                                                       
CONECT   44   43   45   48                                                  
CONECT   45   44   46                                                       
CONECT   46   45   39   47                                                  
CONECT   47   46                                                            
CONECT   48   44                                                            
CONECT   49   32                                                            
CONECT   50    1   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54   57                                                  
CONECT   54   53   55   64                                                  
CONECT   55   54   56   61                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56   53                                                       
CONECT   58   56   59   63                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60   55                                                       
CONECT   62   60                                                            
CONECT   63   58                                                            
CONECT   64   54                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  142    0
END

View in JSmol

Synonyms

Value	Source
3-(4R,4AS,6R,7S,7as)-2,4,7-trimethyl-octahydro-1H-cyclopenta[c]pyridin-6-yl 1-(4R,4as,6S,7S,7as)-2,4,7-trimethyl-octahydro-1H-cyclopenta[c]pyridin-6-yl (1S,2S,3S,4R)-2-[(3E)-5-{[(4R,4as,6R,7S,7as)-2,4,7-trimethyl-octahydro-1H-cyclopenta[c]pyridin-6-yl]oxy}-3-methyl-5-oxopent-3-en-1-yl]-4-(4-hydroxy-3-methoxyphenyl)-1-methylcyclobutane-1,3-dicarboxylic acid	Generator

Chemical Formula

C₅₃H₈₁N₃O₈

Average Mass

888.2440 Da

Monoisotopic Mass

887.60237 Da

IUPAC Name

Traditional Name

3-(4R,4aS,6R,7S,7aS)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl 1-(4R,4aS,6S,7S,7aS)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl (1S,2S,3S,4R)-2-[(3E)-5-{[(4R,4aS,6R,7S,7aS)-2,4,7-trimethyl-octahydrocyclopenta[c]pyridin-6-yl]oxy}-3-methyl-5-oxopent-3-en-1-yl]-4-(4-hydroxy-3-methoxyphenyl)-1-methylcyclobutane-1,3-dicarboxylate

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)[C@H]1[C@H]([C@H](CC\C(C)=C\C(=O)O[C@@H]2C[C@@H]3[C@H](CN(C)C[C@@H]3C)[C@@H]2C)[C@]1(C)C(=O)O[C@H]1C[C@@H]2[C@H](CN(C)C[C@@H]2C)[C@@H]1C)C(=O)O[C@@H]1C[C@@H]2[C@H](CN(C)C[C@@H]2C)[C@@H]1C

InChI Identifier

InChI=1S/C53H81N3O8/c1-28(17-48(58)62-44-19-36-29(2)22-54(9)25-39(36)32(44)5)13-15-42-49(51(59)63-45-20-37-30(3)23-55(10)26-40(37)33(45)6)50(35-14-16-43(57)47(18-35)61-12)53(42,8)52(60)64-46-21-38-31(4)24-56(11)27-41(38)34(46)7/h14,16-18,29-34,36-42,44-46,49-50,57H,13,15,19-27H2,1-12H3/b28-17+/t29-,30-,31-,32-,33-,34-,36-,37-,38-,39+,40+,41+,42-,44+,45+,46-,49-,50-,53-/m0/s1

InChI Key

LKEOSIWTLAAPOY-JMFRAURPSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
Tricarboxylic acid or derivatives
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Alkyl aryl ether
Fatty acyl
Piperidine
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid ester
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
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	5.8	ALOGPS
logP	6.87	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	9.35	ChemAxon
pKa (Strongest Basic)	10.55	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	118.08 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	251.67 m³·mol⁻¹	ChemAxon
Polarizability	105 Å³	ChemAxon
Number of Rings	8	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

162979491

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Incarvillateine E (NP0072148)

MOL for NP0072148 ((-)-Incarvillateine E)

3D MOL for NP0072148 ((-)-Incarvillateine E)

3D SDF for NP0072148 ((-)-Incarvillateine E)

3D-SDF for NP0072148 ((-)-Incarvillateine E)

PDB for NP0072148 ((-)-Incarvillateine E)

3D PDB for NP0072148 ((-)-Incarvillateine E)

SMILES for NP0072148 ((-)-Incarvillateine E)

INCHI for NP0072148 ((-)-Incarvillateine E)

Structure for NP0072148 ((-)-Incarvillateine E)

3D Structure for NP0072148 ((-)-Incarvillateine E)