NP-MRD: Showing NP-Card for asperfatsine C (NP0350897)

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Record Information

Version

2.0

Created at

2025-04-02 11:06:47 UTC

Updated at

2025-07-30 22:15:56 UTC

NP-MRD ID

NP0350897

Natural Product DOI

https://doi.org/10.57994/3882

Secondary Accession Numbers

None

Natural Product Identification

Common Name

asperfatsine C

Description

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

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01132313322D          

 55 57  0  0  1  0            999 V2000
    0.8101   -2.3191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101   -2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1559   -1.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559   -3.2851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9355   -3.5552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5591   -3.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -3.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9623   -2.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418   -3.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3655   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1450   -2.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7687   -2.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5482   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1719   -1.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9514   -2.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5751   -1.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3546   -1.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5105   -2.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2901   -3.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4460   -3.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2255   -4.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3815   -4.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1610   -5.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4032   -2.2050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4677   -3.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3118   -4.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4677   -4.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900   -4.5068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924   -5.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025   -4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7584   -5.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4126   -4.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466   -4.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0702   -3.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423   -5.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8409   -6.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147   -7.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5899   -7.2303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636   -7.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5623   -8.6590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1360   -9.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3871   -8.6750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133   -7.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6236   -5.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9355   -5.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8709   -4.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505   -3.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064   -3.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2741   -4.3653    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  1  0  0  0  0
  5  2  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  7 25  2  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 38 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 46  2  0  0  0  0
 28 47  1  0  0  0  0
 36 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 27 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
M  END


  Mrv2104 01132313322D          

 55 57  0  0  1  0            999 V2000
    0.8101   -2.3191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101   -2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1559   -1.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559   -3.2851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9355   -3.5552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5591   -3.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -3.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9623   -2.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418   -3.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3655   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1450   -2.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7687   -2.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5482   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1719   -1.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9514   -2.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5751   -1.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3546   -1.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5105   -2.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2901   -3.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4460   -3.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2255   -4.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3815   -4.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1610   -5.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4032   -2.2050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4677   -3.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3118   -4.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4677   -4.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900   -4.5068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924   -5.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6025   -4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7584   -5.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4126   -4.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466   -4.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0702   -3.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423   -5.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8409   -6.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4147   -7.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5623   -8.6590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1360   -9.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3871   -8.6750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133   -7.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6612   -7.9208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236   -5.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796   -5.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -5.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8709   -4.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505   -3.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064   -3.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2741   -4.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
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  7 25  2  0  0  0  0
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 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 36  2  0  0  0  0
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 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  0  0  0  0
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 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 38 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 46  2  0  0  0  0
 28 47  1  0  0  0  0
 36 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 27 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0350897

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC\C=C\C\C=C\CCCCCCCC(=O)O[C@H](CC1=C2NC(=C(\C=C3/NC(=O)[C@H](C)NC3=O)C2=CC=C1CC=C(C)C)C(C)(C)C=C)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C47H69N3O5/c1-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-41(51)55-40(47(8,9)54)32-37-35(28-27-33(3)4)29-30-36-38(43(50-42(36)37)46(6,7)11-2)31-39-45(53)48-34(5)44(52)49-39/h11,15-16,18-19,27,29-31,34,40,50,54H,2,10,12-14,17,20-26,28,32H2,1,3-9H3,(H,48,53)(H,49,52)/b16-15+,19-18+,39-31-/t34-,40+/m0/s1

> <INCHI_KEY>
LGKVEELSBUMOFR-ZCNUOSLCSA-N

> <FORMULA>
C47H69N3O5

> <MOLECULAR_WEIGHT>
756.085

> <EXACT_MASS>
755.523722334

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
91.81815001419643

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-hydroxy-3-methyl-1-(3-{[(2Z,5S)-5-methyl-3,6-dioxopiperazin-2-ylidene]methyl}-6-(3-methylbut-2-en-1-yl)-2-(2-methylbut-3-en-2-yl)-1H-indol-7-yl)butan-2-yl (9E,12E)-octadeca-9,12-dienoate

> <JCHEM_LOGP>
10.593364160666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.273087993607287

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.48489512817192

> <JCHEM_PKA_STRONGEST_BASIC>
-1.056874769675998

> <JCHEM_POLAR_SURFACE_AREA>
120.51999999999998

> <JCHEM_REFRACTIVITY>
230.91710000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-hydroxy-3-methyl-1-(3-{[(2Z,5S)-5-methyl-3,6-dioxopiperazin-2-ylidene]methyl}-6-(3-methylbut-2-en-1-yl)-2-(2-methylbut-3-en-2-yl)-1H-indol-7-yl)butan-2-yl (9E,12E)-octadeca-9,12-dienoate

> <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  O   UNK     0       1.512  -4.329   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.512  -4.911   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.291  -3.108   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.291  -6.132   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.746  -6.636   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.910  -5.628   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.365  -6.132   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.530  -5.124   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.985  -5.628   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.149  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.604  -5.124   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.768  -4.116   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.223  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.388  -3.612   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.843  -4.116   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.007  -3.108   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.462  -3.612   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.753  -5.124   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.208  -5.628   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.499  -7.140   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.954  -7.644   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.245  -9.157   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      22.701  -9.661   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.619  -4.116   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.873  -7.140   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.582  -8.653   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.873  -9.157   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       2.221  -8.413   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       3.346  -9.465   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.858  -9.174   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.149 -10.686   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.370  -8.883   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.567  -7.662   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.731  -6.654   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.692 -10.860   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.436 -12.208   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.641 -13.526   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       1.101 -13.497   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       0.305 -14.815   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.050 -16.164   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.254 -17.482   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       2.589 -16.193   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0       3.385 -14.875   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       4.925 -14.904   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -1.234 -14.785   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       1.164 -10.669   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.000 -11.677   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.455 -11.173   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.746  -9.661   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.201  -9.157   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -3.492  -7.644   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -4.948  -7.140   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -5.239  -5.628   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -6.112  -8.149   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   26                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   25                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
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                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25    7                                                            
CONECT   26    5   27                                                       
CONECT   27   26   28   50                                                  
CONECT   28   27   29   47                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   36                                                  
CONECT   31   30   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   35                                                       
CONECT   35   34                                                            
CONECT   36   30   37   47                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   44                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   46                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   38   45                                                  
CONECT   45   44                                                            
CONECT   46   40                                                            
CONECT   47   28   36   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   27   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₇H₆₉N₃O₅

Average Mass

756.0850 Da

Monoisotopic Mass

755.52372 Da

IUPAC Name

(2R)-3-hydroxy-3-methyl-1-(3-{[(2Z,5S)-5-methyl-3,6-dioxopiperazin-2-ylidene]methyl}-6-(3-methylbut-2-en-1-yl)-2-(2-methylbut-3-en-2-yl)-1H-indol-7-yl)butan-2-yl (9E,12E)-octadeca-9,12-dienoate

Traditional Name

(2R)-3-hydroxy-3-methyl-1-(3-{[(2Z,5S)-5-methyl-3,6-dioxopiperazin-2-ylidene]methyl}-6-(3-methylbut-2-en-1-yl)-2-(2-methylbut-3-en-2-yl)-1H-indol-7-yl)butan-2-yl (9E,12E)-octadeca-9,12-dienoate

CAS Registry Number

Not Available

SMILES

CCCCC\C=C\C\C=C\CCCCCCCC(=O)O[C@H](CC1=C2NC(=C(\C=C3/NC(=O)[C@H](C)NC3=O)C2=CC=C1CC=C(C)C)C(C)(C)C=C)C(C)(C)O

InChI Identifier

InChI=1S/C47H69N3O5/c1-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-41(51)55-40(47(8,9)54)32-37-35(28-27-33(3)4)29-30-36-38(43(50-42(36)37)46(6,7)11-2)31-39-45(53)48-34(5)44(52)49-39/h11,15-16,18-19,27,29-31,34,40,50,54H,2,10,12-14,17,20-26,28,32H2,1,3-9H3,(H,48,53)(H,49,52)/b16-15+,19-18+,39-31-/t34-,40+/m0/s1

InChI Key

LGKVEELSBUMOFR-ZCNUOSLCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, 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, C2D6OS, 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, C2D6OS, 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, C2D6OS, 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, C2D6OS, 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, C2D6OS, 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, C2D6OS, 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	10.59	ChemAxon
pKa (Strongest Acidic)	11.48	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	120.52 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	230.92 m³·mol⁻¹	ChemAxon
Polarizability	91.82 Å³	ChemAxon
Number of Rings	3	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for asperfatsine C (NP0350897)

MOL for NP0350897 (asperfatsine C)

3D MOL for NP0350897 (asperfatsine C)

3D SDF for NP0350897 (asperfatsine C)

3D-SDF for NP0350897 (asperfatsine C)

PDB for NP0350897 (asperfatsine C)

3D PDB for NP0350897 (asperfatsine C)

SMILES for NP0350897 (asperfatsine C)

INCHI for NP0350897 (asperfatsine C)

Structure for NP0350897 (asperfatsine C)

3D Structure for NP0350897 (asperfatsine C)