NP-MRD: Showing NP-Card for brefeldindole E (NP0351053)

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Record Information

Version

2.0

Created at

2025-05-26 12:10:30 UTC

Updated at

2025-07-31 01:09:35 UTC

NP-MRD ID

NP0351053

Natural Product DOI

https://doi.org/10.57994/4042

Secondary Accession Numbers

None

Natural Product Identification

Common Name

brefeldindole E

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03082314352D          

 39 44  0  0  1  0            999 V2000
    7.7083    1.3773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0390    0.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1222    0.0741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8746   -0.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2130    0.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5362   -1.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270   -0.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4530   -0.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7005   -0.0699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6174    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2866    1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7837   -0.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0313   -0.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2789   -0.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957    0.6068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8650    1.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7818    1.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0294    2.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5265    0.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4433    0.9452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1854    0.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3601    1.7660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1126    1.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538    1.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1386    1.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6884    0.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732   -0.1004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0452   -0.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6313    1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5481    2.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2043    2.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8735    1.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5428    1.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3559    2.5793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911    1.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837    0.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
  9 12  1  6  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  1  0  0  0
 20 15  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 18  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 32 39  2  0  0  0  0
 28 39  1  0  0  0  0
 25 39  1  0  0  0  0
M  END


  Mrv2104 03082314352D          

 39 44  0  0  1  0            999 V2000
    7.7083    1.3773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0390    0.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1222    0.0741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8746   -0.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2130    0.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5362   -1.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270   -0.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4530   -0.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7005   -0.0699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6174    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2866    1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7837   -0.8907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0313   -0.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2789   -0.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957    0.6068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8650    1.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7818    1.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0294    2.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5265    0.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4433    0.9452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1854    0.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3601    1.7660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1126    1.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538    1.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1386    1.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6884    0.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732   -0.1004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4669    0.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0452   -0.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6313    1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5481    2.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2043    2.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8735    1.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5428    1.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3559    2.5793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911    1.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837    0.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
  9 12  1  6  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  1  0  0  0
 20 15  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 18  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 32 39  2  0  0  0  0
 28 39  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351053

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CC3=C(NC4=CC=CC(CCC(C)(C)O)=C34)[C@]1(C)[C@@]1(C)CC[C@]3(O)O[C@@H](C(=O)C=C3C1=CC2)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C32H41NO5/c1-28(2,35)13-12-18-8-7-9-23-25(18)20-16-19-10-11-21-22-17-24(34)27(29(3,4)36)38-32(22,37)15-14-30(21,5)31(19,6)26(20)33-23/h7-9,11,17,19,27,33,35-37H,10,12-16H2,1-6H3/t19-,27-,30-,31+,32-/m0/s1

> <INCHI_KEY>
JEVFWLBXQNMHIW-XRGDNPPZSA-N

> <FORMULA>
C32H41NO5

> <MOLECULAR_WEIGHT>
519.682

> <EXACT_MASS>
519.298473424

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
59.994071047829586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5S,7R,14S)-5-hydroxy-18-(3-hydroxy-3-methylbutyl)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{16,24}.0^{17,22}]tetracosa-9,11,16(24),17,19,21-hexaen-8-one

> <JCHEM_LOGP>
4.4655423723333305

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.110577579675448

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.384344459937688

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6303604780074705

> <JCHEM_POLAR_SURFACE_AREA>
102.78000000000002

> <JCHEM_REFRACTIVITY>
149.49900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,7R,14S)-5-hydroxy-18-(3-hydroxy-3-methylbutyl)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{16,24}.0^{17,22}]tetracosa-9,11,16(24),17,19,21-hexaen-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-MAR-23         0                                  
HETATM    1  O   UNK     0      14.389   2.571   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      13.140   1.671   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.295   0.138   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.699  -0.493   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.331   0.911   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      14.068  -1.898   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      16.104  -1.125   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      12.046  -0.762   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.641  -0.131   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.486   1.402   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.735   2.302   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.796  -1.663   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.392  -1.031   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.987  -0.399   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.832   1.133   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.081   2.033   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.926   3.565   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.522   4.197   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.583   0.232   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.428   1.764   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.946   0.302   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.272   3.297   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0       7.677   2.665   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0       4.767   3.622   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.992   2.292   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.018   1.143   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       4.243  -0.187   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       2.738   0.138   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.489  -0.762   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.084  -0.131   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.071   1.402   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.178   2.302   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.023   3.834   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.381   4.466   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.631   3.565   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.880   2.665   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.531   4.815   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.730   2.316   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.583   1.671   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4                                                            
CONECT    8    3    9                                                       
CONECT    9    8   10   12   13                                             
CONECT   10    9   11   16                                                  
CONECT   11   10    2                                                       
CONECT   12    9                                                            
CONECT   13    9   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   19   20                                             
CONECT   16   15   10   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   22                                                       
CONECT   19   15                                                            
CONECT   20   15   21   22   26                                             
CONECT   21   20                                                            
CONECT   22   20   18   23   24                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   39                                                  
CONECT   26   25   20   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   39                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   39                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35                                                            
CONECT   39   32   28   25                                                  
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₁NO₅

Average Mass

519.6820 Da

Monoisotopic Mass

519.29847 Da

IUPAC Name

(1S,2S,5S,7R,14S)-5-hydroxy-18-(3-hydroxy-3-methylbutyl)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{16,24}.0^{17,22}]tetracosa-9,11,16(24),17,19,21-hexaen-8-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]12CC3=C(NC4=CC=CC(CCC(C)(C)O)=C34)[C@]1(C)[C@@]1(C)CC[C@]3(O)O[C@@H](C(=O)C=C3C1=CC2)C(C)(C)O

InChI Identifier

InChI=1S/C32H41NO5/c1-28(2,35)13-12-18-8-7-9-23-25(18)20-16-19-10-11-21-22-17-24(34)27(29(3,4)36)38-32(22,37)15-14-30(21,5)31(19,6)26(20)33-23/h7-9,11,17,19,27,33,35-37H,10,12-16H2,1-6H3/t19-,27-,30-,31+,32-/m0/s1

InChI Key

JEVFWLBXQNMHIW-XRGDNPPZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	2275322055@qq.com	Jinan University	Jiamin Wang	2025-05-26	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	2275322055@qq.com	Jinan University	Jiamin Wang	2025-05-26	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	2275322055@qq.com	Jinan University	Jiamin Wang	2025-05-26	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	2275322055@qq.com	Jinan University	Jiamin Wang	2025-05-26	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)	2275322055@qq.com	Jinan University	Jiamin Wang	2025-05-26	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)	2275322055@qq.com	Jinan University	Jiamin Wang	2025-05-26	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)	2275322055@qq.com	Jinan University	Jiamin Wang	2025-05-26	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500, CD₃OD, simulated)	2275322055@qq.com	Jinan University	Jiamin Wang	2025-05-26	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Penicillium brefeldianum		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	4.47	ChemAxon
pKa (Strongest Acidic)	11.38	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	102.78 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	149.5 m³·mol⁻¹	ChemAxon
Polarizability	59.99 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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 brefeldindole E (NP0351053)

MOL for NP0351053 (brefeldindole E)

3D MOL for NP0351053 (brefeldindole E)

3D SDF for NP0351053 (brefeldindole E)

3D-SDF for NP0351053 (brefeldindole E)

PDB for NP0351053 (brefeldindole E)

3D PDB for NP0351053 (brefeldindole E)

SMILES for NP0351053 (brefeldindole E)

INCHI for NP0351053 (brefeldindole E)

Structure for NP0351053 (brefeldindole E)

3D Structure for NP0351053 (brefeldindole E)