MiMeDB: Showing metabocard for Neofipiperzine A (MMDBc0004987)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 22:45:29 UTC

Update Date

2022-08-31 06:23:14 UTC

Metabolite ID

MMDBc0004987

Metabolite Identification

Common Name

Neofipiperzine A

Description

Neofipiperzine A belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety. Based on a literature review very few articles have been published on Neofipiperzine A.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152100452D          

 43 48  0  0  1  0            999 V2000
   -1.0753   -3.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092   -4.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445   -3.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858   -4.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9204   -0.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9525   -0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5718   -1.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720   -0.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5522   -0.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3740   -0.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090   -2.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2092   -1.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2524   -3.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6527   -0.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9957   -0.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7580   -1.2990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6150   -1.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320   -2.8733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8095   -0.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9317   -1.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7142   -1.9840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4549   -0.3928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0825   -2.7222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1126   -1.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8681   -0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210   -3.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2226   -0.6949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6358   -0.4831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1935   -2.0908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449   -1.5108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327    0.4231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055   -2.6643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2348   -2.6287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7459    0.6348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1004    0.1210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769   -0.8795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3004   -3.6115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0828   -3.8730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9649   -2.0977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7550   -2.8155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731   -2.6068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5772   -1.2087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4917   -2.0057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13 11  2  0  0  0  0
 14  8  1  0  0  0  0
 14 12  2  0  0  0  0
 15  9  1  0  0  0  0
 16  7  1  0  0  0  0
 17 12  1  0  0  0  0
 17 15  2  0  0  0  0
 18 11  1  1  0  0  0
 19 15  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24 16  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 23  1  0  0  0  0
 27 22  1  0  0  0  0
 27 25  1  0  0  0  0
 28 10  1  0  0  0  0
 28 16  1  0  0  0  0
 28 25  1  0  0  0  0
 29 17  1  0  0  0  0
 29 18  1  0  0  0  0
 29 20  1  0  0  0  0
 30 21  1  0  0  0  0
 30 24  1  0  0  0  0
 30 27  1  0  0  0  0
 22 31  1  1  0  0  0
 23 32  1  1  0  0  0
 33 24  2  0  0  0  0
 34 25  2  0  0  0  0
 27 35  1  6  0  0  0
 36  5  1  0  0  0  0
 36 14  1  0  0  0  0
 37 18  1  0  0  0  0
 38 26  1  0  0  0  0
 38 37  1  0  0  0  0
 16 39  1  6  0  0  0
 18 40  1  1  0  0  0
 21 41  1  6  0  0  0
 22 42  1  1  0  0  0
 23 43  1  6  0  0  0
M  END


  Mrv1652305152100452D          

 43 48  0  0  1  0            999 V2000
   -1.0753   -3.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2092   -4.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445   -3.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858   -4.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9204   -0.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9525   -0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5718   -1.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2720   -0.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5522   -0.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3740   -0.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090   -2.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2092   -1.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2524   -3.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6527   -0.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9957   -0.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7580   -1.2990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6150   -1.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320   -2.8733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8095   -0.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9317   -1.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7142   -1.9840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4549   -0.3928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0825   -2.7222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1126   -1.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8681   -0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210   -3.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2226   -0.6949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6358   -0.4831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1935   -2.0908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449   -1.5108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327    0.4231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055   -2.6643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2348   -2.6287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7459    0.6348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1004    0.1210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4769   -0.8795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3004   -3.6115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0828   -3.8730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9649   -2.0977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7550   -2.8155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731   -2.6068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5772   -1.2087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4917   -2.0057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13 11  2  0  0  0  0
 14  8  1  0  0  0  0
 14 12  2  0  0  0  0
 15  9  1  0  0  0  0
 16  7  1  0  0  0  0
 17 12  1  0  0  0  0
 17 15  2  0  0  0  0
 18 11  1  1  0  0  0
 19 15  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24 16  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 23  1  0  0  0  0
 27 22  1  0  0  0  0
 27 25  1  0  0  0  0
 28 10  1  0  0  0  0
 28 16  1  0  0  0  0
 28 25  1  0  0  0  0
 29 17  1  0  0  0  0
 29 18  1  0  0  0  0
 29 20  1  0  0  0  0
 30 21  1  0  0  0  0
 30 24  1  0  0  0  0
 30 27  1  0  0  0  0
 22 31  1  1  0  0  0
 23 32  1  1  0  0  0
 33 24  2  0  0  0  0
 34 25  2  0  0  0  0
 27 35  1  6  0  0  0
 36  5  1  0  0  0  0
 36 14  1  0  0  0  0
 37 18  1  0  0  0  0
 38 26  1  0  0  0  0
 38 37  1  0  0  0  0
 16 39  1  6  0  0  0
 18 40  1  1  0  0  0
 21 41  1  6  0  0  0
 22 42  1  1  0  0  0
 23 43  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0004987

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]12CCCN1C(=O)[C@@]1(O)N(C2=O)[C@]2([H])C3=C(C4=C(C=C(OC)C=C4)N3[C@]([H])(OOC(C)(C)[C@]2([H])O)C=C(C)C)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C27H33N3O8/c1-13(2)11-18-29-17-12-14(36-5)8-9-15(17)19-20(29)21(23(32)26(3,4)38-37-18)30-24(33)16-7-6-10-28(16)25(34)27(30,35)22(19)31/h8-9,11-12,16,18,21-23,31-32,35H,6-7,10H2,1-5H3/t16-,18+,21+,22-,23+,27+/m0/s1

> <INCHI_KEY>
DIIPCTMZAPQKGG-XPJDWHCTSA-N

> <FORMULA>
C27H33N3O8

> <MOLECULAR_WEIGHT>
527.574

> <EXACT_MASS>
527.226765035

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
54.97458684600031

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9R,13R,14R,17S,23R,24S)-13,23,24-trihydroxy-5-methoxy-12,12-dimethyl-9-(2-methylprop-1-en-1-yl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.0^{2,7}.0^{8,25}.0^{15,23}.0^{17,21}]pentacosa-1(25),2(7),3,5-tetraene-16,22-dione

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.738511389

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.041061686821642

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.13180718667921

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5834554746612906

> <JCHEM_POLAR_SURFACE_AREA>
133.93

> <JCHEM_REFRACTIVITY>
134.12929999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9R,13R,14R,17S,23R,24S)-13,23,24-trihydroxy-5-methoxy-12,12-dimethyl-9-(2-methylprop-1-en-1-yl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.0^{2,7}.0^{8,25}.0^{15,23}.0^{17,21}]pentacosa-1(25),2(7),3,5-tetraene-16,22-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      -2.007  -6.964   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.391  -8.132   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.803  -6.635   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.573  -8.051   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.585  -0.343   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.111  -1.312   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.401  -2.679   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.508  -0.208   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.031  -0.140   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.031  -0.214   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.204  -5.471   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.390  -2.873   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.471  -6.856   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.218  -1.574   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.859  -1.439   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.882  -2.425   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.148  -2.805   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.740  -5.363   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.378  -1.692   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.606  -3.215   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.066  -3.703   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.583  -0.733   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.754  -5.081   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.677  -3.384   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.220  -0.338   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.266  -6.542   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.016  -1.297   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       8.654  -0.902   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       2.228  -3.903   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       6.244  -2.820   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0       4.354   0.790   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       7.290  -4.973   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       7.905  -4.907   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       6.992   1.185   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       5.787   0.226   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -2.757  -1.642   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       2.427  -6.741   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       3.888  -7.230   0.000  0.00  0.00           O+0
HETATM   39  H   UNK     0       9.268  -3.916   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.276  -5.256   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.057  -4.866   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.811  -2.256   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.518  -3.744   0.000  0.00  0.00           H+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3   26                                                            
CONECT    4   26                                                            
CONECT    5   36                                                            
CONECT    6    7   10                                                       
CONECT    7    6   16                                                       
CONECT    8    9   14                                                       
CONECT    9    8   15                                                       
CONECT   10    6   28                                                       
CONECT   11   13   18                                                       
CONECT   12   14   17                                                       
CONECT   13    1    2   11                                                  
CONECT   14    8   12   36                                                  
CONECT   15    9   17   19                                                  
CONECT   16    7   24   28   39                                             
CONECT   17   12   15   29                                                  
CONECT   18   11   29   37   40                                             
CONECT   19   15   20   22                                                  
CONECT   20   19   21   29                                                  
CONECT   21   20   23   30   41                                             
CONECT   22   19   27   31   42                                             
CONECT   23   21   26   32   43                                             
CONECT   24   16   30   33                                                  
CONECT   25   27   28   34                                                  
CONECT   26    3    4   23   38                                             
CONECT   27   22   25   30   35                                             
CONECT   28   10   16   25                                                  
CONECT   29   17   18   20                                                  
CONECT   30   21   24   27                                                  
CONECT   31   22                                                            
CONECT   32   23                                                            
CONECT   33   24                                                            
CONECT   34   25                                                            
CONECT   35   27                                                            
CONECT   36    5   14                                                       
CONECT   37   18   38                                                       
CONECT   38   26   37                                                       
CONECT   39   16                                                            
CONECT   40   18                                                            
CONECT   41   21                                                            
CONECT   42   22                                                            
CONECT   43   23                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

Synonyms

Not Available

Molecular Formula

C₂₇H₃₃N₃O₈

Average Mass

527.574

Monoisotopic Mass

527.226765035

IUPAC Name

(9R,13R,14R,17S,23R,24S)-13,23,24-trihydroxy-5-methoxy-12,12-dimethyl-9-(2-methylprop-1-en-1-yl)-10,11-dioxa-8,15,21-triazahexacyclo[12.10.1.0^{2,7}.0^{8,25}.0^{15,23}.0^{17,21}]pentacosa-1(25),2(7),3,5-tetraene-16,22-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]12CCCN1C(=O)[C@@]1(O)N(C2=O)[C@]2([H])C3=C(C4=C(C=C(OC)C=C4)N3[C@]([H])(OOC(C)(C)[C@]2([H])O)C=C(C)C)[C@]1([H])O

InChI Identifier

InChI=1S/C27H33N3O8/c1-13(2)11-18-29-17-12-14(36-5)8-9-15(17)19-20(29)21(23(32)26(3,4)38-37-18)30-24(33)16-7-6-10-28(16)25(34)27(30,35)22(19)31/h8-9,11-12,16,18,21-23,31-32,35H,6-7,10H2,1-5H3/t16-,18+,21+,22-,23+,27+/m0/s1

InChI Key

DIIPCTMZAPQKGG-XPJDWHCTSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyridoindoles

Direct Parent

Beta carbolines

Alternative Parents

Substituents

Beta-carboline
3-alkylindole
Alpha-amino acid or derivatives
Indole
2,5-dioxopiperazine
Dioxopiperazine
Anisole
N-alkylpiperazine
Alkyl aryl ether
Benzenoid
Piperazine
1,4-diazinane
Heteroaromatic compound
Tertiary carboxylic acid amide
Pyrrolidine
Pyrrole
Dialkyl peroxide
Secondary alcohol
Lactam
Carboxamide group
Oxacycle
Azacycle
Polyol
Ether
Carboxylic acid derivative
Alkanolamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.99 g/L	ALOGPS
logP	1.31	ALOGPS
logP	1.74	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	10.13	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	133.93 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	134.13 m³·mol⁻¹	ChemAxon
Polarizability	54.97 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

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces	Metabolic reconstruction

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78440856

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584281

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Neofipiperzine A (MMDBc0004987)

MOL for #<Metabolite:0x0000556b6b00bfa0>

3D MOL for #<Metabolite:0x0000556b6b00bfa0>

3D SDF for #<Metabolite:0x0000556b6b00bfa0>

3D-SDF for #<Metabolite:0x0000556b6b00bfa0>

PDB for #<Metabolite:0x0000556b6b00bfa0>

3D PDB for #<Metabolite:0x0000556b6b00bfa0>

SMILES for #<Metabolite:0x0000556b6b00bfa0>

INCHI for #<Metabolite:0x0000556b6b00bfa0>

Structure for #<Metabolite:0x0000556b6b00bfa0>

3D Structure for #<Metabolite:0x0000556b6b00bfa0>