NP-MRD: Showing NP-Card for asperfatsine F (NP0350900)

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Record Information

Version

2.0

Created at

2025-04-02 11:27:47 UTC

Updated at

2025-07-30 22:16:07 UTC

NP-MRD ID

NP0350900

Natural Product DOI

https://doi.org/10.57994/3885

Secondary Accession Numbers

None

Natural Product Identification

Common Name

asperfatsine F

Description

Based on a literature review very few articles have been published on asperfatsine F.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01132313532D          

 35 37  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9195    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8090   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3194    2.3061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8715    2.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165    3.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686    4.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755    4.1454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904    3.8754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5494    3.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6784    2.7477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  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
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 26  2  0  0  0  0
  7 27  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
  6 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
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END


  Mrv2104 01132313532D          

 35 37  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9195    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0945   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8090   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3194    2.3061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8715    2.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165    3.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686    4.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755    4.1454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904    3.8754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5494    3.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6784    2.7477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  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
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 26  2  0  0  0  0
  7 27  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
  6 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
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0350900

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC1=CC=C2C(NC(=C2\C=C2/NC(=O)C(CO)NC2=O)C(C)(C)C=C)=C1CC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1/C29H37N3O3/c1-8-29(6,7)26-22(15-23-27(34)31-24(16-33)28(35)30-23)21-14-12-19(11-9-17(2)3)20(25(21)32-26)13-10-18(4)5/h8-10,12,14-15,24,32-33H,1,11,13,16H2,2-7H3,(H,30,35)(H,31,34)/b23-15-

> <INCHI_KEY>
JHLPLABLVPGIIN-HAHDFKILNA-N

> <FORMULA>
C29H37N3O3

> <MOLECULAR_WEIGHT>
475.633

> <EXACT_MASS>
475.283492063

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
54.34197403557063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z)-3-{[6,7-bis(3-methylbut-2-en-1-yl)-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene}-6-(hydroxymethyl)piperazine-2,5-dione

> <JCHEM_LOGP>
4.600545085666669

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.788109071388813

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.188107614990386

> <JCHEM_PKA_STRONGEST_BASIC>
-1.115909369528939

> <JCHEM_POLAR_SURFACE_AREA>
94.22

> <JCHEM_REFRACTIVITY>
145.08659999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-3-{[6,7-bis(3-methylbut-2-en-1-yl)-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene}-6-(hydroxymethyl)piperazine-2,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 13-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JAN-23         0                                  
HETATM    1  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -1.465  -0.476   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -2.370   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.910   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.910   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.450   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.910  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.243  -1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.465   2.016   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.941   3.481   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.910   4.625   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       0.596   4.305   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       1.627   5.449   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.151   6.914   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.181   8.058   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.688   7.738   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      -0.355   7.234   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -1.386   6.090   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.892   6.410   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       3.133   5.129   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   30                                                  
CONECT    7    6    8   27                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   14                                                       
CONECT   14   13                                                            
CONECT   15    9   16   27                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24                                                       
CONECT   24   23   17   25                                                  
CONECT   25   24                                                            
CONECT   26   19                                                            
CONECT   27    7   15   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29    6   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₇N₃O₃

Average Mass

475.6330 Da

Monoisotopic Mass

475.28349 Da

IUPAC Name

(3Z)-3-{[6,7-bis(3-methylbut-2-en-1-yl)-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene}-6-(hydroxymethyl)piperazine-2,5-dione

Traditional Name

(3Z)-3-{[6,7-bis(3-methylbut-2-en-1-yl)-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene}-6-(hydroxymethyl)piperazine-2,5-dione

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=CC=C2C(NC(=C2\C=C2/NC(=O)C(CO)NC2=O)C(C)(C)C=C)=C1CC=C(C)C

InChI Identifier

InChI=1/C29H37N3O3/c1-8-29(6,7)26-22(15-23-27(34)31-24(16-33)28(35)30-23)21-14-12-19(11-9-17(2)3)20(25(21)32-26)13-10-18(4)5/h8-10,12,14-15,24,32-33H,1,11,13,16H2,2-7H3,(H,30,35)(H,31,34)/b23-15-

InChI Key

JHLPLABLVPGIIN-HAHDFKILNA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, CDCl3, experimental)	chenweihao17@mails.ucas.ac.cn	University of Chinese Academy of Sciences	Chen Weihao	2025-04-02	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl3, experimental)	chenweihao17@mails.ucas.ac.cn	University of Chinese Academy of Sciences	Chen Weihao	2025-04-02	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	chenweihao17@mails.ucas.ac.cn	University of Chinese Academy of Sciences	Chen Weihao	2025-04-02	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	chenweihao17@mails.ucas.ac.cn	University of Chinese Academy of Sciences	Chen Weihao	2025-04-02	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	chenweihao17@mails.ucas.ac.cn	University of Chinese Academy of Sciences	Chen Weihao	2025-04-02	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)	chenweihao17@mails.ucas.ac.cn	University of Chinese Academy of Sciences	Chen Weihao	2025-04-02	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)	chenweihao17@mails.ucas.ac.cn	University of Chinese Academy of Sciences	Chen Weihao	2025-04-02	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus sp. SCSIO41034		Not Available

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	4.6	ChemAxon
pKa (Strongest Acidic)	11.19	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	94.22 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	145.09 m³·mol⁻¹	ChemAxon
Polarizability	54.34 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for asperfatsine F (NP0350900)

MOL for NP0350900 (asperfatsine F)

3D MOL for NP0350900 (asperfatsine F)

3D SDF for NP0350900 (asperfatsine F)

3D-SDF for NP0350900 (asperfatsine F)

PDB for NP0350900 (asperfatsine F)

3D PDB for NP0350900 (asperfatsine F)

SMILES for NP0350900 (asperfatsine F)

INCHI for NP0350900 (asperfatsine F)

Structure for NP0350900 (asperfatsine F)

3D Structure for NP0350900 (asperfatsine F)