NP-MRD: Showing NP-Card for Amoenamide C (NP0020712)

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Record Information

Version

2.0

Created at

2021-01-06 06:05:40 UTC

Updated at

2021-07-15 17:34:24 UTC

NP-MRD ID

NP0020712

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Amoenamide C

Provided By

NPAtlas

Description

Amoenamide C is found in Fusarium and Fusarium sambucinum. Amoenamide C was first documented in 2019 (PMID: 31618578). Based on a literature review very few articles have been published on (1'S,2R,3'S,6'S,7'R)-13'-hydroxy-6'-methoxy-4',4',7,7-tetramethyl-3,7-dihydro-1H-9',14'-diazaspiro[chromeno[5,6-b]pyrrole-2,5'-tetracyclo[5.5.2.0¹,⁹.0³,⁷]Tetradecan]-13'-ene-3,8'-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242120383D          

 66 72  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242120383D          

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M  END
> <DATABASE_ID>
NP0020712

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C2=C(C([H])=C([H])C3=C2C([H])=C([H])C(O3)(C([H])([H])[H])C([H])([H])[H])C(=O)[C@@]11[C@]([H])(OC([H])([H])[H])[C@@]23N([H])C(=O)[C@@]4(N(C2=O)C([H])([H])C([H])([H])C4([H])[H])C([H])([H])[C@@]3([H])C1(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H31N3O5/c1-23(2)11-9-14-16(35-23)8-7-15-18(14)28-27(19(15)31)20(34-5)26-17(24(27,3)4)13-25(21(32)29-26)10-6-12-30(25)22(26)33/h7-9,11,17,20,28H,6,10,12-13H2,1-5H3,(H,29,32)/t17-,20+,25-,26+,27-/m0/s1

> <INCHI_KEY>
BWFJXZORBYERRQ-ZUZRYDNBSA-N

> <FORMULA>
C27H31N3O5

> <MOLECULAR_WEIGHT>
477.561

> <EXACT_MASS>
477.22637111

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
51.42656946336673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1'S,2R,3'S,6'S,7'R)-6'-methoxy-4',4',7,7-tetramethyl-3,7-dihydro-1H-9',14'-diazaspiro[chromeno[5,6-b]pyrrole-2,5'-tetracyclo[5.5.2.0^{1,9}.0^{3,7}]tetradecane]-3,8',13'-trione

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.419751301333334

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.638904445279316

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.258076791246948

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7722476334069581

> <JCHEM_POLAR_SURFACE_AREA>
96.97

> <JCHEM_REFRACTIVITY>
129.559

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2R,3'S,6'S,7'R)-6'-methoxy-4',4',7,7-tetramethyl-1H-9',14'-diazaspiro[chromeno[5,6-b]pyrrole-2,5'-tetracyclo[5.5.2.0^{1,9}.0^{3,7}]tetradecane]-3,8',13'-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
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 15 47  1  0
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 28 59  1  0
 29 60  1  0
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 31 62  1  0
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 32 64  1  0
 32 65  1  0
 32 66  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.037  -3.657  -0.525  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.242  -2.390  -1.028  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.254  -1.409  -0.040  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.518  -0.672  -0.045  0.00  0.00           C+0
HETATM    5  N   UNK     0      -3.555  -1.193  -0.948  0.00  0.00           N+0
HETATM    6  C   UNK     0      -4.654  -0.269  -1.066  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.553  -0.377  -1.916  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.601   0.842  -0.052  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.830   1.648  -0.003  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.112   1.796   1.476  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.496   0.543   2.102  0.00  0.00           C+0
HETATM   12  N   UNK     0      -4.401   0.187   1.237  0.00  0.00           N+0
HETATM   13  C   UNK     0      -3.214  -0.600   1.291  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.805  -1.158   2.317  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.322   1.671  -0.246  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.241   0.731  -0.582  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.890   1.000  -0.058  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.774   1.255   1.398  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.138   2.059  -0.832  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.213  -0.350  -0.338  0.00  0.00           C+0
HETATM   21  N   UNK     0       0.995  -0.515   0.413  0.00  0.00           N+0
HETATM   22  C   UNK     0       2.093  -0.437  -0.499  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.609  -0.414  -1.794  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.540  -0.340  -2.816  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.889  -0.290  -2.552  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.388  -0.312  -1.261  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.470  -0.386  -0.244  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.954  -0.411   1.143  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.250  -0.364   1.394  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.274  -0.284   0.327  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.179  -1.486   0.497  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.081   1.015   0.458  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.723  -0.264  -0.968  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.153  -0.478  -1.759  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.554  -0.615  -2.778  0.00  0.00           O+0
HETATM   36  H   UNK     0      -1.816  -3.973   0.200  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.056  -3.695  -0.018  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.067  -4.364  -1.372  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.091  -1.907   0.927  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.501  -2.090  -1.427  0.00  0.00           H+0
HETATM   41  H   UNK     0      -6.661   1.089  -0.482  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.749   2.641  -0.478  0.00  0.00           H+0
HETATM   43  H   UNK     0      -7.182   1.893   1.709  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.538   2.687   1.853  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.277  -0.219   2.181  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.112   0.844   3.098  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.193   2.281   0.652  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.479   2.392  -1.090  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.172   0.664  -1.689  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.648   1.746   1.865  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.546   0.371   2.022  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.085   1.962   1.573  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.587   3.049  -0.608  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.914   2.079  -0.488  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.132   1.830  -1.912  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.097  -0.664   1.419  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.222  -0.319  -3.840  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.611  -0.232  -3.364  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.231  -0.469   1.927  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.643  -0.381   2.418  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.536  -2.321   0.833  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.769  -1.716  -0.391  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.847  -1.257   1.374  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.310   1.820   0.549  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.727   0.999   1.345  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.622   1.187  -0.489  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   20   39                                             
CONECT    4    3    5   13   16                                             
CONECT    5    4    6   40                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   15   12                                             
CONECT    9    8   10   41   42                                             
CONECT   10    9   11   43   44                                             
CONECT   11   10   12   45   46                                             
CONECT   12   11   13    8                                                  
CONECT   13   12   14    4                                                  
CONECT   14   13                                                            
CONECT   15    8   16   47   48                                             
CONECT   16   15   17    4   49                                             
CONECT   17   16   18   19   20                                             
CONECT   18   17   50   51   52                                             
CONECT   19   17   53   54   55                                             
CONECT   20   17   21    3   34                                             
CONECT   21   20   22   56                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24   34                                                  
CONECT   24   23   25   57                                                  
CONECT   25   24   26   58                                                  
CONECT   26   25   27   33                                                  
CONECT   27   26   28   22                                                  
CONECT   28   27   29   59                                                  
CONECT   29   28   30   60                                                  
CONECT   30   29   31   32   33                                             
CONECT   31   30   61   62   63                                             
CONECT   32   30   64   65   66                                             
CONECT   33   30   26                                                       
CONECT   34   23   35   20                                                  
CONECT   35   34                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    5                                                            
CONECT   41    9                                                            
CONECT   42    9                                                            
CONECT   43   10                                                            
CONECT   44   10                                                            
CONECT   45   11                                                            
CONECT   46   11                                                            
CONECT   47   15                                                            
CONECT   48   15                                                            
CONECT   49   16                                                            
CONECT   50   18                                                            
CONECT   51   18                                                            
CONECT   52   18                                                            
CONECT   53   19                                                            
CONECT   54   19                                                            
CONECT   55   19                                                            
CONECT   56   21                                                            
CONECT   57   24                                                            
CONECT   58   25                                                            
CONECT   59   28                                                            
CONECT   60   29                                                            
CONECT   61   31                                                            
CONECT   62   31                                                            
CONECT   63   31                                                            
CONECT   64   32                                                            
CONECT   65   32                                                            
CONECT   66   32                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  144    0
END

RDKit          3D

66 72  0  0  0  0  0  0  0  0999 V2000
   -1.0367   -3.6567   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2415    0.7308   -0.5819 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8902    0.9998   -0.0582 C   0  0  2  0  0  0  0  0  0  0  0  0
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 27 22  1  0
  4 13  1  1
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 16  4  1  0
 33 26  1  0
 12  8  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  1
  5 40  1  0
  9 41  1  0
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 15 47  1  0
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 31 63  1  0
 32 64  1  0
 32 65  1  0
 32 66  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₇H₃₁N₃O₅

Average Mass

477.5610 Da

Monoisotopic Mass

477.22637 Da

IUPAC Name

(1'S,2R,3'S,6'S,7'R)-6'-methoxy-4',4',7,7-tetramethyl-3,7-dihydro-1H-9',14'-diazaspiro[chromeno[5,6-b]pyrrole-2,5'-tetracyclo[5.5.2.0^{1,9}.0^{3,7}]tetradecane]-3,8',13'-trione

Traditional Name

(1'S,2R,3'S,6'S,7'R)-6'-methoxy-4',4',7,7-tetramethyl-1H-9',14'-diazaspiro[chromeno[5,6-b]pyrrole-2,5'-tetracyclo[5.5.2.0^{1,9}.0^{3,7}]tetradecane]-3,8',13'-trione

CAS Registry Number

Not Available

SMILES

CO[C@@H]1[C@@]23NC(=O)[C@]4(CCCN4C2=O)C[C@H]3C(C)(C)[C@@]11NC2=C(C=CC3=C2C=CC(C)(C)O3)C1=O

InChI Identifier

InChI=1S/C27H31N3O5/c1-23(2)11-9-14-16(35-23)8-7-15-18(14)28-27(19(15)31)20(34-5)26-17(24(27,3)4)13-25(21(32)29-26)10-6-12-30(25)22(26)33/h7-9,11,17,20,28H,6,10,12-13H2,1-5H3,(H,29,32)/t17-,20+,25-,26+,27-/m0/s1

InChI Key

BWFJXZORBYERRQ-ZUZRYDNBSA-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
Fusarium	NPAtlas	31618578
Fusarium sambucinum	LOTUS Database	35616633

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	3	ALOGPS
logP	2.42	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	10.26	ChemAxon
pKa (Strongest Basic)	-0.77	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	96.97 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	129.56 m³·mol⁻¹	ChemAxon
Polarizability	51.43 Å³	ChemAxon
Number of Rings	7	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

NPAtlas ID

NPA026360

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

146682811

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang P, Yuan XL, Du YM, Zhang HB, Shen GM, Zhang ZF, Liang YJ, Zhao DL, Xu K: Angularly Prenylated Indole Alkaloids with Antimicrobial and Insecticidal Activities from an Endophytic Fungus Fusarium sambucinum TE-6L. J Agric Food Chem. 2019 Oct 30;67(43):11994-12001. doi: 10.1021/acs.jafc.9b05827. Epub 2019 Oct 21. [PubMed:31618578 ]

Showing NP-Card for Amoenamide C (NP0020712)

MOL for NP0020712 (Amoenamide C)

3D MOL for NP0020712 (Amoenamide C)

3D SDF for NP0020712 (Amoenamide C)

3D-SDF for NP0020712 (Amoenamide C)

PDB for NP0020712 (Amoenamide C)

3D PDB for NP0020712 (Amoenamide C)

SMILES for NP0020712 (Amoenamide C)

INCHI for NP0020712 (Amoenamide C)

Structure for NP0020712 (Amoenamide C)

3D Structure for NP0020712 (Amoenamide C)