MiMeDB: Showing metabocard for Alantryphenone (MMDBc0013878)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 05:04:38 UTC

Update Date

2022-08-31 06:36:51 UTC

Metabolite ID

MMDBc0013878

Metabolite Identification

Common Name

Alantryphenone

Description

Alantryphenone belongs to the class of organic compounds known as pyridopyrimidines. Pyridopyrimidines are compounds containing a pyridopyrimidine, which consists of a pyridine fused to a pyrimidine. Pyridine is 6-membered ring consisting of five carbon atoms and a nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Based on a literature review very few articles have been published on Alantryphenone.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152107042D          

 41 48  0  0  1  0            999 V2000
    0.8106   -1.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165    4.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5616    3.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6235    4.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3830    0.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8746   -2.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3830   -0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6592   -1.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1136    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1755    3.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685    1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2615   -1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685   -0.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8308   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4726    2.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481    0.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    3.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9540    0.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331   -0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9540   -0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2177    1.7183    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2781   -0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    1.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0962    0.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396    1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7026    1.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251   -0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077    0.6988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8106   -0.5791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9481   -0.0291    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2396   -0.5791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331    1.4634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962   -0.1666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2177    0.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251    0.6584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6183    1.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945    1.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4872    1.3058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6343    2.3017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3843    1.7772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114   -0.1262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 17  9  2  0  0  0  0
 17 10  1  0  0  0  0
 17 15  1  0  0  0  0
 18 11  2  0  0  0  0
 19 12  2  0  0  0  0
 20 13  2  0  0  0  0
 20 18  1  0  0  0  0
 21 15  1  6  0  0  0
 22 14  2  0  0  0  0
 22 19  1  0  0  0  0
 23 16  1  0  0  0  0
 24 23  1  0  0  0  0
 25 18  1  0  0  0  0
 26 21  1  0  0  0  0
 29  1  1  1  0  0  0
 29 27  1  0  0  0  0
 30 16  1  0  0  0  0
 30 19  1  1  0  0  0
 30 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 20  1  0  0  0  0
 31 27  2  0  0  0  0
 32 21  1  0  0  0  0
 32 28  1  0  0  0  0
 33 24  2  0  0  0  0
 33 29  1  0  0  0  0
 34 22  1  0  0  0  0
 34 26  1  0  0  0  0
 34 28  1  0  0  0  0
 35 23  1  0  0  0  0
 35 25  1  0  0  0  0
 35 27  1  0  0  0  0
 36 24  1  0  0  0  0
 37 25  2  0  0  0  0
 38 26  2  0  0  0  0
 21 39  1  1  0  0  0
 23 40  1  1  0  0  0
 28 41  1  6  0  0  0
M  END


  Mrv1652305152107042D          

 41 48  0  0  1  0            999 V2000
    0.8106   -1.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165    4.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5616    3.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6235    4.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3830    0.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8746   -2.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3830   -0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6592   -1.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1136    2.9445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1755    3.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685    1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2615   -1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6685   -0.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8308   -0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4726    2.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481    0.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    3.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9540    0.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331   -0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9540   -0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2177    1.7183    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2781   -0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    1.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0962    0.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396    1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7026    1.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251   -0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077    0.6988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8106   -0.5791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9481   -0.0291    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2396   -0.5791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331    1.4634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962   -0.1666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2177    0.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251    0.6584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6183    1.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945    1.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4872    1.3058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6343    2.3017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3843    1.7772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114   -0.1262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 17  9  2  0  0  0  0
 17 10  1  0  0  0  0
 17 15  1  0  0  0  0
 18 11  2  0  0  0  0
 19 12  2  0  0  0  0
 20 13  2  0  0  0  0
 20 18  1  0  0  0  0
 21 15  1  6  0  0  0
 22 14  2  0  0  0  0
 22 19  1  0  0  0  0
 23 16  1  0  0  0  0
 24 23  1  0  0  0  0
 25 18  1  0  0  0  0
 26 21  1  0  0  0  0
 29  1  1  1  0  0  0
 29 27  1  0  0  0  0
 30 16  1  0  0  0  0
 30 19  1  1  0  0  0
 30 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 20  1  0  0  0  0
 31 27  2  0  0  0  0
 32 21  1  0  0  0  0
 32 28  1  0  0  0  0
 33 24  2  0  0  0  0
 33 29  1  0  0  0  0
 34 22  1  0  0  0  0
 34 26  1  0  0  0  0
 34 28  1  0  0  0  0
 35 23  1  0  0  0  0
 35 25  1  0  0  0  0
 35 27  1  0  0  0  0
 36 24  1  0  0  0  0
 37 25  2  0  0  0  0
 38 26  2  0  0  0  0
 21 39  1  1  0  0  0
 23 40  1  1  0  0  0
 28 41  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0013878

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(CC2=CC=CC=C2)N[C@@]2([H])N(C1=O)C1=CC=CC=C1[C@@]21C[C@@]2([H])N3C(=O)C4=CC=CC=C4N=C3[C@]1(C)N=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C30H25N5O3/c1-29-27-31-20-13-7-5-11-18(20)25(37)35(27)23(24(36)33-29)16-30(29)19-12-6-8-14-22(19)34-26(38)21(32-28(30)34)15-17-9-3-2-4-10-17/h2-14,21,23,28,32H,15-16H2,1H3,(H,33,36)/t21-,23-,28+,29+,30+/m1/s1

> <INCHI_KEY>
XGALXCIYIXMPKV-FUYNQFFVSA-N

> <FORMULA>
C30H25N5O3

> <MOLECULAR_WEIGHT>
503.562

> <EXACT_MASS>
503.195739685

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
53.047877063270775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2R,9R,9aS,12'R)-2-benzyl-15'-hydroxy-12'-methyl-1,2,3,9a-tetrahydro-2',10',16'-triazaspiro[imidazo[1,2-a]indole-9,13'-tetracyclo[10.2.2.0^{2,11}.0^{4,9}]hexadecane]-4',6',8',10',15'-pentaene-3,3'-dione

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
2.017776367423045

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.020121593719075

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9458863903600574

> <JCHEM_PKA_STRONGEST_BASIC>
5.730814603885299

> <JCHEM_POLAR_SURFACE_AREA>
97.6

> <JCHEM_REFRACTIVITY>
141.2704

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2R,9R,9aS,12'R)-2-benzyl-15'-hydroxy-12'-methyl-2,9a-dihydro-1H-2',10',16'-triazaspiro[imidazo[1,2-a]indole-9,13'-tetracyclo[10.2.2.0^{2,11}.0^{4,9}]hexadecane]-4',6',8',10',15'-pentaene-3,3'-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       1.513  -2.621   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.524   8.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.048   6.641   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.031   8.426   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.182   1.229   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.499  -3.837   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.182  -0.311   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.964  -3.361   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.079   5.496   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.061   7.281   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.848   1.999   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.355  -2.806   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.848  -1.081   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.284  -1.855   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.616   4.672   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.770   0.972   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.585   5.817   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.514   1.229   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.675  -1.300   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.514  -0.311   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.140   3.208   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.252  -0.404   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.513   1.999   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.180   1.229   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.181   1.999   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.045   1.962   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.847  -0.311   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.254   1.304   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.513  -1.081   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.770  -0.054   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       4.181  -1.081   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0       2.675   2.732   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0       0.180  -0.311   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0       4.140   0.716   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0       2.847   1.229   0.000  0.00  0.00           N+0
HETATM   36  O   UNK     0      -1.154   1.999   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       4.656   3.464   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.509   2.438   0.000  0.00  0.00           O+0
HETATM   39  H   UNK     0       3.051   4.296   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.717   3.318   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.261  -0.236   0.000  0.00  0.00           H+0
CONECT    1   29                                                            
CONECT    2    3    4                                                       
CONECT    3    2    9                                                       
CONECT    4    2   10                                                       
CONECT    5    7   11                                                       
CONECT    6    8   12                                                       
CONECT    7    5   13                                                       
CONECT    8    6   14                                                       
CONECT    9    3   17                                                       
CONECT   10    4   17                                                       
CONECT   11    5   18                                                       
CONECT   12    6   19                                                       
CONECT   13    7   20                                                       
CONECT   14    8   22                                                       
CONECT   15   17   21                                                       
CONECT   16   23   30                                                       
CONECT   17    9   10   15                                                  
CONECT   18   11   20   25                                                  
CONECT   19   12   22   30                                                  
CONECT   20   13   18   31                                                  
CONECT   21   15   26   32   39                                             
CONECT   22   14   19   34                                                  
CONECT   23   16   24   35   40                                             
CONECT   24   23   33   36                                                  
CONECT   25   18   35   37                                                  
CONECT   26   21   34   38                                                  
CONECT   27   29   31   35                                                  
CONECT   28   30   32   34   41                                             
CONECT   29    1   27   30   33                                             
CONECT   30   16   19   28   29                                             
CONECT   31   20   27                                                       
CONECT   32   21   28                                                       
CONECT   33   24   29                                                       
CONECT   34   22   26   28                                                  
CONECT   35   23   25   27                                                  
CONECT   36   24                                                            
CONECT   37   25                                                            
CONECT   38   26                                                            
CONECT   39   21                                                            
CONECT   40   23                                                            
CONECT   41   28                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   96    0
END

Synonyms

Not Available

Molecular Formula

C₃₀H₂₅N₅O₃

Average Mass

503.562

Monoisotopic Mass

503.195739685

IUPAC Name

(1'R,2R,9R,9aS,12'R)-2-benzyl-15'-hydroxy-12'-methyl-1,2,3,9a-tetrahydro-2',10',16'-triazaspiro[imidazo[1,2-a]indole-9,13'-tetracyclo[10.2.2.0^{2,11}.0^{4,9}]hexadecane]-4',6',8',10',15'-pentaene-3,3'-dione

Traditional Name

(1'R,2R,9R,9aS,12'R)-2-benzyl-15'-hydroxy-12'-methyl-2,9a-dihydro-1H-2',10',16'-triazaspiro[imidazo[1,2-a]indole-9,13'-tetracyclo[10.2.2.0^{2,11}.0^{4,9}]hexadecane]-4',6',8',10',15'-pentaene-3,3'-dione

CAS Registry Number

Not Available

SMILES

[H][C@]1(CC2=CC=CC=C2)N[C@@]2([H])N(C1=O)C1=CC=CC=C1[C@@]21C[C@@]2([H])N3C(=O)C4=CC=CC=C4N=C3[C@]1(C)N=C2O

InChI Identifier

InChI=1S/C30H25N5O3/c1-29-27-31-20-13-7-5-11-18(20)25(37)35(27)23(24(36)33-29)16-30(29)19-12-6-8-14-22(19)34-26(38)21(32-28(30)34)15-17-9-3-2-4-10-17/h2-14,21,23,28,32H,15-16H2,1H3,(H,33,36)/t21-,23-,28+,29+,30+/m1/s1

InChI Key

XGALXCIYIXMPKV-FUYNQFFVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridopyrimidines. Pyridopyrimidines are compounds containing a pyridopyrimidine, which consists of a pyridine fused to a pyrimidine. Pyridine is 6-membered ring consisting of five carbon atoms and a nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridopyrimidines

Sub Class

Not Available

Direct Parent

Pyridopyrimidines

Alternative Parents

Substituents

Diazanaphthalene
Alpha-amino acid or derivatives
Pyridopyrimidine
Quinazoline
Indole or derivatives
Delta-lactam
Piperidinone
Pyrimidone
Benzenoid
Monocyclic benzene moiety
Imidazolidinone
Pyrimidine
Piperidine
Pyridine
Tertiary carboxylic acid amide
Heteroaromatic compound
Imidazolidine
Secondary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Lactam
Azacycle
Secondary aliphatic amine
Carboxylic acid derivative
Secondary amine
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Amine
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	0.06 g/L	ALOGPS
logP	2.17	ALOGPS
logP	2.02	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	3.95	ChemAxon
pKa (Strongest Basic)	5.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	97.6 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	141.27 m³·mol⁻¹	ChemAxon
Polarizability	53.05 Å³	ChemAxon
Number of Rings	8	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

Source Type	Source Sub-type	Species	Data Source	Reference

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

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

139586855

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 Alantryphenone (MMDBc0013878)

MOL for #<Metabolite:0x00007fecf5445928>

3D MOL for #<Metabolite:0x00007fecf5445928>

3D SDF for #<Metabolite:0x00007fecf5445928>

3D-SDF for #<Metabolite:0x00007fecf5445928>

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3D PDB for #<Metabolite:0x00007fecf5445928>

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Structure for #<Metabolite:0x00007fecf5445928>

3D Structure for #<Metabolite:0x00007fecf5445928>