NP-MRD: Showing NP-Card for daphmacromine B (NP0036743)

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Record Information

Version

2.0

Created at

2021-06-20 19:50:14 UTC

Updated at

2021-06-30 00:08:33 UTC

NP-MRD ID

NP0036743

Secondary Accession Numbers

None

Natural Product Identification

Common Name

daphmacromine B

Provided By

JEOL Database JEOL Logo

Description

daphmacromine B is found in Daphniphyllum macropodum. daphmacromine B was first documented in 2012 (Cao, M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121503D          

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M  END


  Mrv1652306202121503D          

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M  END
> <DATABASE_ID>
NP0036743

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])([H])O[C@]1(OC([H])([H])[C@@]2(C([H])([H])C1([H])[H])[C@@]1([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[C@]22C3=C(C(=O)C([H])([H])[C@@]3([H])[C@]([H])(C(=O)OC([H])([H])C([H])([H])[H])C2([H])[H])C([H])([H])C1([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H37NO5/c1-5-25(29-4)10-9-23(15-31-25)16-7-8-17-20(27)11-18-19(22(28)30-6-2)12-24(23,21(17)18)14-26(3)13-16/h16,18-19H,5-15H2,1-4H3/t16-,18+,19-,23+,24-,25+/m1/s1

> <INCHI_KEY>
YJVZDJRKHRBYPE-RAXKZAMCSA-N

> <FORMULA>
C25H37NO5

> <MOLECULAR_WEIGHT>
431.573

> <EXACT_MASS>
431.267173295

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
48.452265539363545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl (1'R,3S,5'S,6S,11'S,12'R)-6-ethyl-6-methoxy-3'-methyl-9'-oxo-3'-azaspiro[oxane-3,15'-tetracyclo[6.5.1.1^{1,5}.0^{11,14}]pentadecan]-8'(14')-ene-12'-carboxylate

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.4165878276666657

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.756134606688633

> <JCHEM_PKA_STRONGEST_BASIC>
9.265105017772079

> <JCHEM_POLAR_SURFACE_AREA>
65.07000000000001

> <JCHEM_REFRACTIVITY>
118.34889999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (1'R,3S,5'S,6S,11'S,12'R)-6-ethyl-6-methoxy-3'-methyl-9'-oxo-3'-azaspiro[oxane-3,15'-tetracyclo[6.5.1.1^{1,5}.0^{11,14}]pentadecan]-8'(14')-ene-12'-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 68 72  0  0  0  0  0  0  0  0999 V2000
    1.0053   -4.9868   -4.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 23  1  0
 28 29  1  0
 18  6  1  0
  2  1  1  0
 22  8  1  0
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  9 41  1  0
 14 48  1  0
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  2 36  1  0
 29 64  1  0
 29 65  1  0
 29 66  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       1.005  -4.987  -4.968  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.250  -4.142  -4.872  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.118  -2.851  -4.372  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.927  -1.993  -4.213  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.091  -2.246  -4.489  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.440  -0.653  -3.712  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.541  -0.774  -2.515  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.564   0.639  -1.850  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.694   1.462  -2.568  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.842   2.839  -2.088  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.917   3.532  -2.796  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.038   2.907  -0.641  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.904   2.206   0.139  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.394   3.069   0.121  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.042   3.451  -1.222  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.408   2.303  -2.079  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.800   1.131  -2.259  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.563   0.143  -3.077  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.483   1.022  -3.900  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.550   2.254  -3.021  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.393   3.134  -3.111  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.754   0.687  -0.296  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.408  -0.011   0.473  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.136  -0.111   1.976  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.231  -0.757   2.275  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.587  -0.561   3.767  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.636  -1.235   4.747  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.132  -2.143   1.920  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.314  -2.905   2.123  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.251  -0.087   1.520  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.031  -0.103   0.108  0.00  0.00           C+0
HETATM   32  H   UNK     0       0.775  -5.987  -5.347  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.736  -4.516  -5.634  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.482  -5.081  -3.987  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.963  -4.615  -4.187  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.704  -4.038  -5.864  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.018  -0.118  -4.553  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.535  -1.091  -2.853  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.187  -1.550  -1.827  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.650   0.931  -2.471  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.479   1.500  -3.644  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.728   3.538  -3.875  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.972   4.580  -2.482  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.894   3.067  -2.619  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.008   2.478  -0.361  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.075   3.959  -0.328  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.226   2.218   1.190  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.153   2.597   0.755  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.162   4.013   0.634  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.954   4.015  -0.985  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.407   4.148  -1.778  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.159  -0.494  -2.406  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.064   1.287  -4.876  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.473   0.573  -4.016  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.552  -1.030   0.095  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.368   0.491   0.320  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.945  -0.699   2.427  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.183   0.894   2.411  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.602  -0.933   3.956  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.635   0.512   3.992  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.004  -1.107   5.771  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.551  -2.309   4.555  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.364  -0.795   4.701  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.184  -2.434   1.658  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.496  -3.070   3.188  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.166  -3.883   1.656  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.933   0.314  -0.347  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.983  -1.143  -0.235  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    3    1   35   36                                             
CONECT    3    4    2                                                       
CONECT    4    6    3    5                                                  
CONECT    5    4                                                            
CONECT    6    7    4   18   37                                             
CONECT    7    6    8   38   39                                             
CONECT    8    7    9   17   22                                             
CONECT    9   10    8   40   41                                             
CONECT   10   12    9   11                                                  
CONECT   11   10   42   43   44                                             
CONECT   12   13   10   45   46                                             
CONECT   13   22   12   47   14                                             
CONECT   14   13   15   48   49                                             
CONECT   15   16   14   50   51                                             
CONECT   16   17   20   15                                                  
CONECT   17   16   18    8                                                  
CONECT   18   19   17   52    6                                             
CONECT   19   20   18   53   54                                             
CONECT   20   16   19   21                                                  
CONECT   21   20                                                            
CONECT   22   13   31   23    8                                             
CONECT   23   24   22   55   56                                             
CONECT   24   23   25   57   58                                             
CONECT   25   24   30   28   26                                             
CONECT   26   25   27   59   60                                             
CONECT   27   26   61   62   63                                             
CONECT   28   25   29                                                       
CONECT   29   28   64   65   66                                             
CONECT   30   25   31                                                       
CONECT   31   30   22   67   68                                             
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    2                                                            
CONECT   36    2                                                            
CONECT   37    6                                                            
CONECT   38    7                                                            
CONECT   39    7                                                            
CONECT   40    9                                                            
CONECT   41    9                                                            
CONECT   42   11                                                            
CONECT   43   11                                                            
CONECT   44   11                                                            
CONECT   45   12                                                            
CONECT   46   12                                                            
CONECT   47   13                                                            
CONECT   48   14                                                            
CONECT   49   14                                                            
CONECT   50   15                                                            
CONECT   51   15                                                            
CONECT   52   18                                                            
CONECT   53   19                                                            
CONECT   54   19                                                            
CONECT   55   23                                                            
CONECT   56   23                                                            
CONECT   57   24                                                            
CONECT   58   24                                                            
CONECT   59   26                                                            
CONECT   60   26                                                            
CONECT   61   27                                                            
CONECT   62   27                                                            
CONECT   63   27                                                            
CONECT   64   29                                                            
CONECT   65   29                                                            
CONECT   66   29                                                            
CONECT   67   31                                                            
CONECT   68   31                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  144    0
END

RDKit          3D

68 72  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₇NO₅

Average Mass

431.5730 Da

Monoisotopic Mass

431.26717 Da

IUPAC Name

ethyl (1'R,3S,5'S,6S,11'S,12'R)-6-ethyl-6-methoxy-3'-methyl-9'-oxo-3'-azaspiro[oxane-3,15'-tetracyclo[6.5.1.1^{1,5}.0^{11,14}]pentadecan]-8'(14')-ene-12'-carboxylate

Traditional Name

ethyl (1'R,3S,5'S,6S,11'S,12'R)-6-ethyl-6-methoxy-3'-methyl-9'-oxo-3'-azaspiro[oxane-3,15'-tetracyclo[6.5.1.1^{1,5}.0^{11,14}]pentadecan]-8'(14')-ene-12'-carboxylate

CAS Registry Number

Not Available

SMILES

[H]C([H])([H])O[C@]1(OC([H])([H])[C@@]2(C([H])([H])C1([H])[H])[C@@]1([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[C@]22C3=C(C(=O)C([H])([H])[C@@]3([H])[C@]([H])(C(=O)OC([H])([H])C([H])([H])[H])C2([H])[H])C([H])([H])C1([H])[H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C25H37NO5/c1-5-25(29-4)10-9-23(15-31-25)16-7-8-17-20(27)11-18-19(22(28)30-6-2)12-24(23,21(17)18)14-26(3)13-16/h16,18-19H,5-15H2,1-4H3/t16-,18+,19-,23+,24-,25+/m1/s1

InChI Key

YJVZDJRKHRBYPE-RAXKZAMCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Daphniphyllum macropodum	JEOL database	Cao, M., et al, J. Nat. Prod. 75, 1076 (2012)

Chemical Taxonomy

Classification

Not classified

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	2.76	ALOGPS
logP	2.42	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	18.76	ChemAxon
pKa (Strongest Basic)	9.27	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	65.07 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	118.35 m³·mol⁻¹	ChemAxon
Polarizability	48.45 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Cao, M., et al. (2012). Cao, M., et al, J. Nat. Prod. 75, 1076 (2012). J. Nat. Prod..

Showing NP-Card for daphmacromine B (NP0036743)

MOL for NP0036743 (daphmacromine B)

3D MOL for NP0036743 (daphmacromine B)

3D SDF for NP0036743 (daphmacromine B)

3D-SDF for NP0036743 (daphmacromine B)

PDB for NP0036743 (daphmacromine B)

3D PDB for NP0036743 (daphmacromine B)

SMILES for NP0036743 (daphmacromine B)

INCHI for NP0036743 (daphmacromine B)

Structure for NP0036743 (daphmacromine B)

3D Structure for NP0036743 (daphmacromine B)