MiMeDB: Showing metabocard for Alantryleunone (MMDBc0017820)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 08:07:12 UTC

Update Date

2022-08-31 06:42:58 UTC

Metabolite ID

MMDBc0017820

Metabolite Identification

Common Name

Alantryleunone

Description

Alantryleunone 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 Alantryleunone.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152110072D          

 38 44  0  0  1  0            999 V2000
    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
    0.8106   -1.4041    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
    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
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14 12  1  0  0  0  0
 15  8  2  0  0  0  0
 16  9  2  0  0  0  0
 17 10  2  0  0  0  0
 17 15  1  0  0  0  0
 18 12  1  6  0  0  0
 19 11  2  0  0  0  0
 19 16  1  0  0  0  0
 20 13  1  0  0  0  0
 21 20  1  0  0  0  0
 22 15  1  0  0  0  0
 23 18  1  0  0  0  0
 26  3  1  1  0  0  0
 26 24  1  0  0  0  0
 27 13  1  0  0  0  0
 27 16  1  1  0  0  0
 27 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 17  1  0  0  0  0
 28 24  2  0  0  0  0
 29 18  1  0  0  0  0
 29 25  1  0  0  0  0
 30 21  2  0  0  0  0
 30 26  1  0  0  0  0
 31 19  1  0  0  0  0
 31 23  1  0  0  0  0
 31 25  1  0  0  0  0
 32 20  1  0  0  0  0
 32 22  1  0  0  0  0
 32 24  1  0  0  0  0
 33 21  1  0  0  0  0
 34 22  2  0  0  0  0
 35 23  2  0  0  0  0
 18 36  1  1  0  0  0
 20 37  1  1  0  0  0
 25 38  1  6  0  0  0
M  END


  Mrv1652305152110072D          

 38 44  0  0  1  0            999 V2000
    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
    0.8106   -1.4041    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
    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
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14 12  1  0  0  0  0
 15  8  2  0  0  0  0
 16  9  2  0  0  0  0
 17 10  2  0  0  0  0
 17 15  1  0  0  0  0
 18 12  1  6  0  0  0
 19 11  2  0  0  0  0
 19 16  1  0  0  0  0
 20 13  1  0  0  0  0
 21 20  1  0  0  0  0
 22 15  1  0  0  0  0
 23 18  1  0  0  0  0
 26  3  1  1  0  0  0
 26 24  1  0  0  0  0
 27 13  1  0  0  0  0
 27 16  1  1  0  0  0
 27 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 17  1  0  0  0  0
 28 24  2  0  0  0  0
 29 18  1  0  0  0  0
 29 25  1  0  0  0  0
 30 21  2  0  0  0  0
 30 26  1  0  0  0  0
 31 19  1  0  0  0  0
 31 23  1  0  0  0  0
 31 25  1  0  0  0  0
 32 20  1  0  0  0  0
 32 22  1  0  0  0  0
 32 24  1  0  0  0  0
 33 21  1  0  0  0  0
 34 22  2  0  0  0  0
 35 23  2  0  0  0  0
 18 36  1  1  0  0  0
 20 37  1  1  0  0  0
 25 38  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0017820

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(CC(C)C)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/C27H27N5O3/c1-14(2)12-18-23(35)31-19-11-7-5-9-16(19)27(25(31)29-18)13-20-21(33)30-26(27,3)24-28-17-10-6-4-8-15(17)22(34)32(20)24/h4-11,14,18,20,25,29H,12-13H2,1-3H3,(H,30,33)/t18-,20-,25+,26+,27+/m1/s1

> <INCHI_KEY>
YXZKXQFQFVNJGY-BPKUFTPRSA-N

> <FORMULA>
C27H27N5O3

> <MOLECULAR_WEIGHT>
469.545

> <EXACT_MASS>
469.211389749

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
49.93938335334091

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2R,9R,9aS,12'R)-15'-hydroxy-12'-methyl-2-(2-methylpropyl)-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>
1.90

> <JCHEM_LOGP>
1.528623045303398

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.894230150717064

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9345769544664813

> <JCHEM_PKA_STRONGEST_BASIC>
5.83986073413199

> <JCHEM_POLAR_SURFACE_AREA>
97.6

> <JCHEM_REFRACTIVITY>
130.325

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2R,9R,9aS,12'R)-15'-hydroxy-12'-methyl-2-(2-methylpropyl)-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       2.079   5.496   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.061   7.281   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.513  -2.621   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.182   1.229   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.499  -3.837   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.182  -0.311   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.964  -3.361   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.848   1.999   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.355  -2.806   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.848  -1.081   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.284  -1.855   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.616   4.672   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.770   0.972   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.585   5.817   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.514   1.229   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.675  -1.300   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.514  -0.311   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.140   3.208   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.252  -0.404   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.513   1.999   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.180   1.229   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.181   1.999   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.045   1.962   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.847  -0.311   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.254   1.304   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.513  -1.081   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.770  -0.054   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       4.181  -1.081   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0       2.675   2.732   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       0.180  -0.311   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0       4.140   0.716   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0       2.847   1.229   0.000  0.00  0.00           N+0
HETATM   33  O   UNK     0      -1.154   1.999   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.656   3.464   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       6.509   2.438   0.000  0.00  0.00           O+0
HETATM   36  H   UNK     0       3.051   4.296   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.717   3.318   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.261  -0.236   0.000  0.00  0.00           H+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3   26                                                            
CONECT    4    6    8                                                       
CONECT    5    7    9                                                       
CONECT    6    4   10                                                       
CONECT    7    5   11                                                       
CONECT    8    4   15                                                       
CONECT    9    5   16                                                       
CONECT   10    6   17                                                       
CONECT   11    7   19                                                       
CONECT   12   14   18                                                       
CONECT   13   20   27                                                       
CONECT   14    1    2   12                                                  
CONECT   15    8   17   22                                                  
CONECT   16    9   19   27                                                  
CONECT   17   10   15   28                                                  
CONECT   18   12   23   29   36                                             
CONECT   19   11   16   31                                                  
CONECT   20   13   21   32   37                                             
CONECT   21   20   30   33                                                  
CONECT   22   15   32   34                                                  
CONECT   23   18   31   35                                                  
CONECT   24   26   28   32                                                  
CONECT   25   27   29   31   38                                             
CONECT   26    3   24   27   30                                             
CONECT   27   13   16   25   26                                             
CONECT   28   17   24                                                       
CONECT   29   18   25                                                       
CONECT   30   21   26                                                       
CONECT   31   19   23   25                                                  
CONECT   32   20   22   24                                                  
CONECT   33   21                                                            
CONECT   34   22                                                            
CONECT   35   23                                                            
CONECT   36   18                                                            
CONECT   37   20                                                            
CONECT   38   25                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   88    0
END

Synonyms

Not Available

Molecular Formula

C₂₇H₂₇N₅O₃

Average Mass

469.545

Monoisotopic Mass

469.211389749

IUPAC Name

(1'R,2R,9R,9aS,12'R)-15'-hydroxy-12'-methyl-2-(2-methylpropyl)-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)-15'-hydroxy-12'-methyl-2-(2-methylpropyl)-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(CC(C)C)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/C27H27N5O3/c1-14(2)12-18-23(35)31-19-11-7-5-9-16(19)27(25(31)29-18)13-20-21(33)30-26(27,3)24-28-17-10-6-4-8-15(17)22(34)32(20)24/h4-11,14,18,20,25,29H,12-13H2,1-3H3,(H,30,33)/t18-,20-,25+,26+,27+/m1/s1

InChI Key

YXZKXQFQFVNJGY-BPKUFTPRSA-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
Imidazolidinone
Piperidine
Pyridine
Pyrimidine
Benzenoid
Heteroaromatic compound
Tertiary carboxylic acid amide
Imidazolidine
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Lactam
Secondary amine
Azacycle
Carboxylic acid derivative
Secondary aliphatic amine
Carbonyl group
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Amine
Organic oxide
Hydrocarbon derivative
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	0.14 g/L	ALOGPS
logP	1.9	ALOGPS
logP	1.53	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	3.93	ChemAxon
pKa (Strongest Basic)	5.84	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	130.32 m³·mol⁻¹	ChemAxon
Polarizability	49.94 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

C00052053

Chemspider ID

78441942

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588024

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 Alantryleunone (MMDBc0017820)

MOL for #<Metabolite:0x00007fecb45cd250>

3D MOL for #<Metabolite:0x00007fecb45cd250>

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Structure for #<Metabolite:0x00007fecb45cd250>

3D Structure for #<Metabolite:0x00007fecb45cd250>