NP-MRD: Showing NP-Card for Fumigacin (NP0066408)

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Record Information

Version

2.0

Created at

2022-04-28 10:40:22 UTC

Updated at

2022-04-28 10:40:22 UTC

NP-MRD ID

NP0066408

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Fumigacin

Description

Helvolic acid, also known as fumigacin or helvolate, belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. Fumigacin is found in Aspergillus fumigatus, Aspergillus sydowi PFW1-13, Cephalosporium caerulens and Emericellopsis terricola. Fumigacin was first documented in 2021 (PMID: 34415221). Based on a literature review a small amount of articles have been published on helvolic acid (PMID: 35164382) (PMID: 34221876) (PMID: 33805102) (PMID: 33316039).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282212402D          

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M  END

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M  END


  Mrv1652304282212402D          

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    0.8642   -2.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750   -2.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6687   -3.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9796   -4.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1486   -3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640   -1.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685    0.0841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607    0.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4155    1.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604    2.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0462    2.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1721    1.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8557    2.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    3.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5117    2.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041    3.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  6  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 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
 16 20  1  1  0  0  0
 20 21  2  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
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 19 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 17 35  1  1  0  0  0
 12 36  1  6  0  0  0
  9 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
  3 41  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0066408

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1[C@@H]2[C@H](OC(C)=O)C(=O)[C@@]3(C)[C@@H](CC[C@H]4\C([C@H](C[C@]34C)OC(C)=O)=C(/CCC=C(C)C)C(O)=O)[C@@]2(C)C=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H44O8/c1-17(2)10-9-11-21(30(38)39)26-22-12-13-25-31(6)15-14-23(36)18(3)27(31)28(41-20(5)35)29(37)33(25,8)32(22,7)16-24(26)40-19(4)34/h10,14-15,18,22,24-25,27-28H,9,11-13,16H2,1-8H3,(H,38,39)/b26-21-/t18-,22+,24+,25+,27-,28+,31-,32+,33-/m1/s1

> <INCHI_KEY>
MDFZYGLOIJNNRM-OAJDADRGSA-N

> <FORMULA>
C33H44O8

> <MOLECULAR_WEIGHT>
568.707

> <EXACT_MASS>
568.303618377

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
62.62373266553874

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1S,2R,6S,7S,8S,10S,11S,13S,14Z,15R)-8,13-bis(acetyloxy)-2,6,10,11-tetramethyl-5,9-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-3-en-14-ylidene]-6-methylhept-5-enoic acid

> <ALOGPS_LOGP>
4.31

> <JCHEM_LOGP>
5.094746215000001

> <ALOGPS_LOGS>
-5.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.415864375784945

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.4992809918815775

> <JCHEM_PKA_STRONGEST_BASIC>
-4.99526278030383

> <JCHEM_POLAR_SURFACE_AREA>
124.04000000000002

> <JCHEM_REFRACTIVITY>
153.95880000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1S,2R,6S,7S,8S,10S,11S,13S,14Z,15R)-8,13-bis(acetyloxy)-2,6,10,11-tetramethyl-5,9-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-3-en-14-ylidene]-6-methylhept-5-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      11.573   3.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.032   4.031   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.558  -2.907   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.613  -4.122   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.193  -5.549   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.248  -6.765   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.829  -8.191   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.277  -6.554   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.452  -1.269   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.493  -2.485   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.128   0.157   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.047   1.738   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.776   3.254   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.673   3.777   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.953   4.247   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.355   2.629   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.921   2.832   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.064   4.573   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.071   5.750   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.555   5.479   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.594   7.199   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   13   41                                             
CONECT    4    3    5    9                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    4   10   37                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   17   36                                             
CONECT   13   12    3   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   12   18   35                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   31                                                  
CONECT   20   19   16   21                                                  
CONECT   21   20   22   28                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   21   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   19   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   17                                                            
CONECT   36   12                                                            
CONECT   37    9   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41    3                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

View in JSmol

Synonyms

Value	Source
(2Z)-2-[(4alpha,5alpha,6beta,8alpha,9beta,13alpha,14beta,16beta,17Z)-6,16-Diacetoxy-4,8,10,14-tetramethyl-3,7-dioxogon-1-en-17-ylidene]-6-methylhept-5-enoic acid	ChEBI
(4alpha,6beta,8alpha,9beta,13alpha,14beta,16beta,17beta)-6,16- Bis(acetyloxy)-3,7-dioxo-29-nordammara-1,17(20),24-trien-21-Oic acid	ChEBI
16-(Acetyloxy)-3,7-dioxo-29-nordammara-1,17(20),24-trien-21-Oic acid	ChEBI
Fumigacin	ChEBI
(2Z)-2-[(4a,5a,6b,8a,9b,13a,14b,16b,17Z)-6,16-Diacetoxy-4,8,10,14-tetramethyl-3,7-dioxogon-1-en-17-ylidene]-6-methylhept-5-enoate	Generator
(2Z)-2-[(4a,5a,6b,8a,9b,13a,14b,16b,17Z)-6,16-Diacetoxy-4,8,10,14-tetramethyl-3,7-dioxogon-1-en-17-ylidene]-6-methylhept-5-enoic acid	Generator
(2Z)-2-[(4alpha,5alpha,6beta,8alpha,9beta,13alpha,14beta,16beta,17Z)-6,16-Diacetoxy-4,8,10,14-tetramethyl-3,7-dioxogon-1-en-17-ylidene]-6-methylhept-5-enoate	Generator
(2Z)-2-[(4Α,5α,6β,8α,9β,13α,14β,16β,17Z)-6,16-diacetoxy-4,8,10,14-tetramethyl-3,7-dioxogon-1-en-17-ylidene]-6-methylhept-5-enoate	Generator
(2Z)-2-[(4Α,5α,6β,8α,9β,13α,14β,16β,17Z)-6,16-diacetoxy-4,8,10,14-tetramethyl-3,7-dioxogon-1-en-17-ylidene]-6-methylhept-5-enoic acid	Generator
(4a,6b,8a,9b,13a,14b,16b,17b)-6,16- Bis(acetyloxy)-3,7-dioxo-29-nordammara-1,17(20),24-trien-21-Oate	Generator
(4a,6b,8a,9b,13a,14b,16b,17b)-6,16- Bis(acetyloxy)-3,7-dioxo-29-nordammara-1,17(20),24-trien-21-Oic acid	Generator
(4alpha,6beta,8alpha,9beta,13alpha,14beta,16beta,17beta)-6,16- Bis(acetyloxy)-3,7-dioxo-29-nordammara-1,17(20),24-trien-21-Oate	Generator
(4Α,6β,8α,9β,13α,14β,16β,17β)-6,16- bis(acetyloxy)-3,7-dioxo-29-nordammara-1,17(20),24-trien-21-Oate	Generator
(4Α,6β,8α,9β,13α,14β,16β,17β)-6,16- bis(acetyloxy)-3,7-dioxo-29-nordammara-1,17(20),24-trien-21-Oic acid	Generator
16-(Acetyloxy)-3,7-dioxo-29-nordammara-1,17(20),24-trien-21-Oate	Generator
Helvolate	Generator

Chemical Formula

C₃₃H₄₄O₈

Average Mass

568.7070 Da

Monoisotopic Mass

568.30362 Da

IUPAC Name

2-[(1S,2R,6S,7S,8S,10S,11S,13S,14Z,15R)-8,13-bis(acetyloxy)-2,6,10,11-tetramethyl-5,9-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-3-en-14-ylidene]-6-methylhept-5-enoic acid

Traditional Name

2-[(1S,2R,6S,7S,8S,10S,11S,13S,14Z,15R)-8,13-bis(acetyloxy)-2,6,10,11-tetramethyl-5,9-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-3-en-14-ylidene]-6-methylhept-5-enoic acid

CAS Registry Number

Not Available

SMILES

C[C@H]1[C@@H]2[C@H](OC(C)=O)C(=O)[C@@]3(C)[C@@H](CC[C@H]4\C([C@H](C[C@]34C)OC(C)=O)=C(/CCC=C(C)C)C(O)=O)[C@@]2(C)C=CC1=O

InChI Identifier

InChI=1S/C33H44O8/c1-17(2)10-9-11-21(30(38)39)26-22-12-13-25-31(6)15-14-23(36)18(3)27(31)28(41-20(5)35)29(37)33(25,8)32(22,7)16-24(26)40-19(4)34/h10,14-15,18,22,24-25,27-28H,9,11-13,16H2,1-8H3,(H,38,39)/b26-21-/t18-,22+,24+,25+,27-,28+,31-,32+,33-/m1/s1

InChI Key

MDFZYGLOIJNNRM-OAJDADRGSA-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
Aspergillus fumigatus	Fungi	KNApSAcK
Aspergillus sydowi PFW1-13	Fungi	KNApSAcK
Cephalosporium caerulens	-	KNApSAcK
Emericellopsis terricola	Fungi	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Steroid esters

Alternative Parents

Substituents

Steroid ester
3-oxo-delta-1-steroid
3-oxosteroid
Oxosteroid
3-oxo-5-alpha-steroid
7-oxosteroid
Delta-1-steroid
Tricarboxylic acid or derivatives
Cyclohexenone
Alpha-acyloxy ketone
Carboxylic acid ester
Ketone
Cyclic ketone
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

monocarboxylic acid (CHEBI:62460 )
steroid acid (CHEBI:62460 )
3-oxo Delta(1)-steroid (CHEBI:62460 )

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	4.31	ALOGPS
logP	5.09	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	4.5	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	124.04 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	153.96 m³·mol⁻¹	ChemAxon
Polarizability	62.62 Å³	ChemAxon
Number of Rings	4	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

C00023904

Chemspider ID

2273343

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3002143

PDB ID

Not Available

ChEBI ID

62460

Good Scents ID

Not Available

References

General References

Hussein ME, Mohamed OG, El-Fishawy AM, El-Askary HI, El-Senousy AS, El-Beih AA, Nossier ES, Naglah AM, Almehizia AA, Tripathi A, Hamed AA: Identification of Antibacterial Metabolites from Endophytic Fungus Aspergillus fumigatus, Isolated from Albizia lucidior Leaves (Fabaceae), Utilizing Metabolomic and Molecular Docking Techniques. Molecules. 2022 Feb 8;27(3). pii: molecules27031117. doi: 10.3390/molecules27031117. [PubMed:35164382 ]
Cardona HRA, Froes TQ, Souza BC, Leite FHA, Brandao HN, Buaruang J, Kijjoa A, Alves CQ: Thermal shift assays of marine-derived fungal metabolites from Aspergillus fischeri MMERU 23 against Leishmania major pteridine reductase 1 and molecular dynamics studies. J Biomol Struct Dyn. 2021 Aug 20:1-9. doi: 10.1080/07391102.2021.1966510. [PubMed:34415221 ]
Song X, Lv J, Cao Z, Huang H, Chen G, Awakawa T, Hu D, Gao H, Abe I, Yao X: Extensive expansion of the chemical diversity of fusidane-type antibiotics using a stochastic combinational strategy. Acta Pharm Sin B. 2021 Jun;11(6):1676-1685. doi: 10.1016/j.apsb.2020.12.007. Epub 2020 Dec 15. [PubMed:34221876 ]
Zhang ZB, Du SY, Ji B, Ji CJ, Xiao YW, Yan RM, Zhu D: New Helvolic Acid Derivatives with Antibacterial Activities from Sarocladium oryzae DX-THL3, an Endophytic Fungus from Dongxiang Wild Rice (Oryza rufipogon Griff.). Molecules. 2021 Mar 24;26(7). pii: molecules26071828. doi: 10.3390/molecules26071828. [PubMed:33805102 ]
Peeters KJ, Audenaert K, Hofte M: Survival of the fittest: how the rice microbial community forces Sarocladium oryzae into pathogenicity. FEMS Microbiol Ecol. 2021 Jan 26;97(2). pii: 6034012. doi: 10.1093/femsec/fiaa253. [PubMed:33316039 ]

Showing NP-Card for Fumigacin (NP0066408)

MOL for NP0066408 (Fumigacin)

3D MOL for NP0066408 (Fumigacin)

3D SDF for NP0066408 (Fumigacin)

3D-SDF for NP0066408 (Fumigacin)

PDB for NP0066408 (Fumigacin)

3D PDB for NP0066408 (Fumigacin)

SMILES for NP0066408 (Fumigacin)

INCHI for NP0066408 (Fumigacin)

Structure for NP0066408 (Fumigacin)

3D Structure for NP0066408 (Fumigacin)