NP-MRD: Showing NP-Card for Dehydrocarpaine II (NP0045869)

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Record Information

Version

2.0

Created at

2022-03-17 19:44:35 UTC

Updated at

2022-03-17 19:44:35 UTC

NP-MRD ID

NP0045869

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dehydrocarpaine II

Description

Herculin, also known as MYF6 protein, rat or myf-6, belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage. Thus, herculin is considered to be a fatty amide lipid molecule. Herculin is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, Herculin has been detected, but not quantified in, herbs and spices. This could make herculin a potential biomarker for the consumption of these foods. The portion of the protein integral to myogenesis regulation requires the basic helix-loop-helix (bHLH) domain that is conserved among all of the genes in the MRF family. This gene is also known in the biomedical literature as MRF4 and herculin. Mutations in the mouse Myf6 gene typically exhibit reduced levels of Myf5. Despite reductions in muscle mass of the back and defective rib formation, Myf6 mutants still exhibit fairly normal skeletal muscle. In mouse, Myf6/Mrf4 differs somewhat from the other MRF genes due to its two-phase expression. In zebrafish, Myf6/Mrf4 is expressed in all terminally differentiated muscle examined, but expression has not been reported in muscle precursor cells.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061305072D          

 34 36  0  0  0  0            999 V2000
    1.6337   -3.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690   -3.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4126   -2.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7209   -1.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645   -1.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -0.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5433    0.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8517    0.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953    1.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2036    1.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4683    1.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1952    1.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2022    0.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9202    0.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311    0.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3491    0.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3561   -0.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6451   -0.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6521   -1.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9412   -2.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9412   -3.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2130   -3.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849   -3.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2068   -3.5642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9420   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9856   -2.3661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2130   -1.8199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849   -2.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616   -1.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164    0.1054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4247    0.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105    0.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9062    1.9009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300    1.8887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  2  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
 20 27  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 12 34  1  0  0  0  0
 11 34  1  0  0  0  0
M  END


  Mrv0541 05061305072D          

 34 36  0  0  0  0            999 V2000
    1.6337   -3.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690   -3.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4126   -2.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7209   -1.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7645   -1.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -0.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5433    0.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8517    0.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953    1.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2036    1.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4683    1.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1952    1.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2022    0.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9202    0.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311    0.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3491    0.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3561   -0.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6451   -0.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6521   -1.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9412   -2.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9412   -3.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2130   -3.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849   -3.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2068   -3.5642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9420   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9856   -2.3661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2130   -1.8199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849   -2.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616   -1.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164    0.1054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4247    0.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105    0.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9062    1.9009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300    1.8887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  2  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
 20 27  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 12 34  1  0  0  0  0
 11 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0045869

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=NC2CCC1OC(=O)CCCCCCCC1CCC(OC(=O)CCCCCCC2)C(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C28H46N2O4/c1-21-25-19-17-23(29-21)13-9-5-3-8-12-16-28(32)34-26-20-18-24(30-22(26)2)14-10-6-4-7-11-15-27(31)33-25/h23-26H,3-20H2,1-2H3

> <INCHI_KEY>
OEDAQCLCHGASNH-UHFFFAOYSA-N

> <FORMULA>
C28H46N2O4

> <MOLECULAR_WEIGHT>
474.6758

> <EXACT_MASS>
474.34575797

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
55.758531996172266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
13,26-dimethyl-2,15-dioxa-12,25-diazatricyclo[22.2.2.2¹¹,¹⁴]triaconta-12,25-diene-3,16-dione

> <ALOGPS_LOGP>
6.36

> <JCHEM_LOGP>
6.187723729999998

> <ALOGPS_LOGS>
-6.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.249090240759851

> <JCHEM_POLAR_SURFACE_AREA>
77.32000000000001

> <JCHEM_REFRACTIVITY>
133.7182

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.24e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13,26-dimethyl-2,15-dioxa-12,25-diazatricyclo[22.2.2.2¹¹,¹⁴]triaconta-12,25-diene-3,16-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       3.050  -6.794   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.422  -6.096   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.504  -4.558   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.212  -3.718   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.294  -2.180   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.666  -1.482   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.747   0.056   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.457   0.895   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.538   2.433   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.247   3.272   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.874   2.574   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.231   2.767   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.244   1.227   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.584   0.468   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.911   1.250   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.252   0.491   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.265  -1.049   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.938  -1.830   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.951  -3.370   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.624  -4.151   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.624  -5.662   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.264  -6.417   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.905  -5.814   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.386  -6.653   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.758  -5.955   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.840  -4.417   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      -2.264  -3.397   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -0.905  -4.151   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.302  -3.397   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       2.084   0.197   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       0.793   1.036   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.580   0.338   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.558   3.548   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -0.616   3.526   0.000  0.00  0.00           O+0
CONECT    1    2   25                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   30                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   31   34                                                  
CONECT   12   13   33   34                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25    1   24   26                                                  
CONECT   26   25                                                            
CONECT   27   20   28                                                       
CONECT   28   23   27   29                                                  
CONECT   29   28                                                            
CONECT   30    8   31                                                       
CONECT   31   11   30   32                                                  
CONECT   32   31                                                            
CONECT   33   12                                                            
CONECT   34   12   11                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

View in JSmol

Synonyms

Value	Source
N-Isobutyl-2,8-dodecadienamide	HMDB
Myf6 protein, mouse	HMDB
Herculin protein, rat	HMDB
Myf6 protein, rat	HMDB
Human myogenic factor, myf-6	HMDB
Muscle regulatory factor 4	HMDB
Myogenic factor 6 (herculin) protein, human	HMDB
Myogenic factor 6 protein, rat	HMDB
MYF6 protein, human	HMDB
Herculin protein, human	HMDB
Myf-6	HMDB
Herculin protein, mouse	HMDB
Myogenic factor 6 protein, mouse	HMDB
MRF4	HMDB
Myogenic factor, myf-6	HMDB
Myogenic factor 6	HMDB
12,13,25,26-Tetradehydrocarpaine, 9ci	HMDB

Chemical Formula

C₂₈H₄₆N₂O₄

Average Mass

474.6758 Da

Monoisotopic Mass

474.34576 Da

IUPAC Name

13,26-dimethyl-2,15-dioxa-12,25-diazatricyclo[22.2.2.2¹¹,¹⁴]triaconta-12,25-diene-3,16-dione

Traditional Name

13,26-dimethyl-2,15-dioxa-12,25-diazatricyclo[22.2.2.2¹¹,¹⁴]triaconta-12,25-diene-3,16-dione

CAS Registry Number

72362-03-9

SMILES

CC1=NC2CCC1OC(=O)CCCCCCCC1CCC(OC(=O)CCCCCCC2)C(C)=N1

InChI Identifier

InChI=1S/C28H46N2O4/c1-21-25-19-17-23(29-21)13-9-5-3-8-12-16-28(32)34-26-20-18-24(30-22(26)2)14-10-6-4-7-11-15-27(31)33-25/h23-26H,3-20H2,1-2H3

InChI Key

OEDAQCLCHGASNH-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, 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
Carica papaya L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl amines. N-acyl amines are compounds containing a fatty acid moiety linked to an amine group through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty amides

Direct Parent

N-acyl amines

Alternative Parents

Substituents

N-acyl-amine
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	6.36	ALOGPS
logP	6.19	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Basic)	6.25	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	77.32 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	133.72 m³·mol⁻¹	ChemAxon
Polarizability	55.76 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0030275

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB002108

KNApSAcK ID

Not Available

Chemspider ID

4476670

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

MYF6

METLIN ID

Not Available

PubChem Compound

5318023

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Dehydrocarpaine II (NP0045869)

MOL for NP0045869 (Dehydrocarpaine II)

3D MOL for NP0045869 (Dehydrocarpaine II)

3D SDF for NP0045869 (Dehydrocarpaine II)

3D-SDF for NP0045869 (Dehydrocarpaine II)

PDB for NP0045869 (Dehydrocarpaine II)

3D PDB for NP0045869 (Dehydrocarpaine II)

SMILES for NP0045869 (Dehydrocarpaine II)

INCHI for NP0045869 (Dehydrocarpaine II)

Structure for NP0045869 (Dehydrocarpaine II)

3D Structure for NP0045869 (Dehydrocarpaine II)