NP-MRD: Showing NP-Card for brefeldindole C (NP0351051)

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Record Information

Version

2.0

Created at

2025-05-26 11:58:42 UTC

Updated at

2025-07-31 01:09:35 UTC

NP-MRD ID

NP0351051

Natural Product DOI

https://doi.org/10.57994/4040

Secondary Accession Numbers

None

Natural Product Identification

Common Name

brefeldindole C

Description

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

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03082314232D          

 40 45  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5362   -1.0167    0.0000 C   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  2  0  0  0  0  0  0  0  0  0
    5.5342    1.5717    0.0000 O   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
 16 10  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  1  0  0  0
 15 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 19  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  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
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 33 40  2  0  0  0  0
 29 40  1  0  0  0  0
 26 40  1  0  0  0  0
M  END


  Mrv2104 03082314232D          

 40 45  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5362   -1.0167    0.0000 C   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  2  0  0  0  0  0  0  0  0  0
    5.5342    1.5717    0.0000 O   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
 16 10  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  1  0  0  0
 15 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 19  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  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
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 33 40  2  0  0  0  0
 29 40  1  0  0  0  0
 26 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351051

> <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=C3[C@]1(O)CC2)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C32H43NO6/c1-27(2,35)12-10-18-8-7-9-21-24(18)20-16-19-11-13-31(37)23-17-22(34)26(28(3,4)36)39-32(23,38)15-14-29(31,5)30(19,6)25(20)33-21/h7-9,17,19,26,33,35-38H,10-16H2,1-6H3/t19-,26-,29+,30+,31+,32-/m0/s1

> <INCHI_KEY>
BDXKDERGEHCFDP-SDPXOEJRSA-N

> <FORMULA>
C32H43NO6

> <MOLECULAR_WEIGHT>
537.697

> <EXACT_MASS>
537.309038109

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
61.58458524921088

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,7R,11S,14S)-5,11-dihydroxy-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-9,16(24),17,19,21-pentaen-8-one

> <JCHEM_LOGP>
3.8677295486666656

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.567941567338808

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.352381597431586

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6303604780074643

> <JCHEM_POLAR_SURFACE_AREA>
123.01

> <JCHEM_REFRACTIVITY>
150.02310000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,7R,11S,14S)-5,11-dihydroxy-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-9,16(24),17,19,21-pentaen-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  O   UNK     0      15.331   0.911   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      14.068  -1.898   0.000  0.00  0.00           C+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  O   UNK     0      10.331   2.934   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.926   3.565   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.522   4.197   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.583   0.232   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.428   1.764   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.946   0.302   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.272   3.297   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0       7.677   2.665   0.000  0.00  0.00           H+0
HETATM   25  C   UNK     0       4.767   3.622   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.992   2.292   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.018   1.143   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       4.243  -0.187   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       2.738   0.138   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.489  -0.762   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.084  -0.131   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.071   1.402   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.178   2.302   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.023   3.834   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.381   4.466   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.631   3.565   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.880   2.665   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.531   4.815   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.730   2.316   0.000  0.00  0.00           C+0
HETATM   40  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   20   21                                             
CONECT   16   15   10   17   18                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   23                                                       
CONECT   20   15                                                            
CONECT   21   15   22   23   27                                             
CONECT   22   21                                                            
CONECT   23   21   19   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   40                                                  
CONECT   27   26   21   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   40                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   40                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36                                                            
CONECT   40   33   29   26                                                  
MASTER        0    0    0    0    0    0    0    0   40    0   90    0
END

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Synonyms

Not Available

Chemical Formula

C₃₂H₄₃NO₆

Average Mass

537.6970 Da

Monoisotopic Mass

537.30904 Da

IUPAC Name

(1S,2R,5S,7R,11S,14S)-5,11-dihydroxy-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-9,16(24),17,19,21-pentaen-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=C3[C@]1(O)CC2)C(C)(C)O

InChI Identifier

InChI=1S/C32H43NO6/c1-27(2,35)12-10-18-8-7-9-21-24(18)20-16-19-11-13-31(37)23-17-22(34)26(28(3,4)36)39-32(23,38)15-14-29(31,5)30(19,6)25(20)33-21/h7-9,17,19,26,33,35-38H,10-16H2,1-6H3/t19-,26-,29+,30+,31+,32-/m0/s1

InChI Key

BDXKDERGEHCFDP-SDPXOEJRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	2275322055@qq.com	Jinan University	Jiamin Wang	2025-05-26	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	2275322055@qq.com	Jinan University	Jiamin Wang	2025-05-26	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	2275322055@qq.com	Jinan University	Jiamin Wang	2025-05-26	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)	2275322055@qq.com	Jinan University	Jiamin Wang	2025-05-26	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 176 MHz, CD3OD, experimental)	2275322055@qq.com	Jinan University	Jiamin Wang	2025-05-26	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, CD3OD, experimental)	2275322055@qq.com	Jinan University	Jiamin Wang	2025-05-26	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD3OD, experimental)	2275322055@qq.com	Jinan University	Jiamin Wang	2025-05-26	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 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, 700, 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	3.87	ChemAxon
pKa (Strongest Acidic)	11.35	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	123.01 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	150.02 m³·mol⁻¹	ChemAxon
Polarizability	61.58 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 C (NP0351051)

MOL for NP0351051 (brefeldindole C)

3D MOL for NP0351051 (brefeldindole C)

3D SDF for NP0351051 (brefeldindole C)

3D-SDF for NP0351051 (brefeldindole C)

PDB for NP0351051 (brefeldindole C)

3D PDB for NP0351051 (brefeldindole C)

SMILES for NP0351051 (brefeldindole C)

INCHI for NP0351051 (brefeldindole C)

Structure for NP0351051 (brefeldindole C)

3D Structure for NP0351051 (brefeldindole C)