MiMeDB: Showing metabocard for Alanditrypinone (MMDBc0006742)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 00:10:23 UTC

Update Date

2022-08-31 06:25:57 UTC

Metabolite ID

MMDBc0006742

Metabolite Identification

Common Name

Alanditrypinone

Description

Alanditrypinone 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 Alanditrypinone.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152102102D          

 44 52  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
    2.8066    5.1605    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
    2.0921    5.5730    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
    2.8066    4.3355    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
    1.3776    5.1605    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
    1.1001    3.0298    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
    2.0921    3.9230    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
    1.3776    4.3355    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
    0.7645    3.7835    0.0000 N   0  0  0  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
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  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
 17 14  1  0  0  0  0
 17 16  2  0  0  0  0
 18  8  2  0  0  0  0
 18 17  1  0  0  0  0
 19  9  2  0  0  0  0
 20 10  2  0  0  0  0
 21 11  2  0  0  0  0
 21 18  1  0  0  0  0
 22 12  2  0  0  0  0
 22 19  1  0  0  0  0
 23 14  1  6  0  0  0
 24 13  2  0  0  0  0
 24 20  1  0  0  0  0
 25 15  1  0  0  0  0
 26 25  1  0  0  0  0
 27 19  1  0  0  0  0
 28 23  1  0  0  0  0
 31  1  1  1  0  0  0
 31 29  1  0  0  0  0
 32 15  1  0  0  0  0
 32 20  1  1  0  0  0
 32 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 16  1  0  0  0  0
 33 21  1  0  0  0  0
 34 22  1  0  0  0  0
 34 29  2  0  0  0  0
 35 23  1  0  0  0  0
 35 30  1  0  0  0  0
 36 26  2  0  0  0  0
 36 31  1  0  0  0  0
 37 24  1  0  0  0  0
 37 28  1  0  0  0  0
 37 30  1  0  0  0  0
 38 25  1  0  0  0  0
 38 27  1  0  0  0  0
 38 29  1  0  0  0  0
 39 26  1  0  0  0  0
 40 27  2  0  0  0  0
 41 28  2  0  0  0  0
 23 42  1  1  0  0  0
 25 43  1  1  0  0  0
 30 44  1  6  0  0  0
M  END


  Mrv1652305152102102D          

 44 52  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
    2.8066    5.1605    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
    2.0921    5.5730    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
    2.8066    4.3355    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
    1.3776    5.1605    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
    1.1001    3.0298    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
    2.0921    3.9230    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
    1.3776    4.3355    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
    0.7645    3.7835    0.0000 N   0  0  0  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
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  7  4  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  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
 17 14  1  0  0  0  0
 17 16  2  0  0  0  0
 18  8  2  0  0  0  0
 18 17  1  0  0  0  0
 19  9  2  0  0  0  0
 20 10  2  0  0  0  0
 21 11  2  0  0  0  0
 21 18  1  0  0  0  0
 22 12  2  0  0  0  0
 22 19  1  0  0  0  0
 23 14  1  6  0  0  0
 24 13  2  0  0  0  0
 24 20  1  0  0  0  0
 25 15  1  0  0  0  0
 26 25  1  0  0  0  0
 27 19  1  0  0  0  0
 28 23  1  0  0  0  0
 31  1  1  1  0  0  0
 31 29  1  0  0  0  0
 32 15  1  0  0  0  0
 32 20  1  1  0  0  0
 32 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 16  1  0  0  0  0
 33 21  1  0  0  0  0
 34 22  1  0  0  0  0
 34 29  2  0  0  0  0
 35 23  1  0  0  0  0
 35 30  1  0  0  0  0
 36 26  2  0  0  0  0
 36 31  1  0  0  0  0
 37 24  1  0  0  0  0
 37 28  1  0  0  0  0
 37 30  1  0  0  0  0
 38 25  1  0  0  0  0
 38 27  1  0  0  0  0
 38 29  1  0  0  0  0
 39 26  1  0  0  0  0
 40 27  2  0  0  0  0
 41 28  2  0  0  0  0
 23 42  1  1  0  0  0
 25 43  1  1  0  0  0
 30 44  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0006742

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(CC2=CNC3=CC=CC=C23)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/C32H26N6O3/c1-31-29-34-22-12-6-3-9-19(22)27(40)38(29)25(26(39)36-31)15-32(31)20-10-4-7-13-24(20)37-28(41)23(35-30(32)37)14-17-16-33-21-11-5-2-8-18(17)21/h2-13,16,23,25,30,33,35H,14-15H2,1H3,(H,36,39)/t23-,25-,30+,31+,32+/m1/s1

> <INCHI_KEY>
XGMSBFCARQKIOJ-PGFNPXHBSA-N

> <FORMULA>
C32H26N6O3

> <MOLECULAR_WEIGHT>
542.599

> <EXACT_MASS>
542.206638721

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
57.24891660286588

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2R,9R,9aS,12'R)-15'-hydroxy-2-[(1H-indol-3-yl)methyl]-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>
2.68

> <JCHEM_LOGP>
2.0747567732236942

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.083770693049967

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.011782722230591

> <JCHEM_PKA_STRONGEST_BASIC>
5.860634378582042

> <JCHEM_POLAR_SURFACE_AREA>
113.38999999999999

> <JCHEM_REFRACTIVITY>
152.3569

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2R,9R,9aS,12'R)-15'-hydroxy-2-(1H-indol-3-ylmethyl)-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       5.239   9.633   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.182   1.229   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.499  -3.837   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.905  10.403   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       5.239   8.093   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.848   1.999   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.355  -2.806   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.572   9.633   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.848  -1.081   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.284  -1.855   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.616   4.672   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.770   0.972   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.054   5.656   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       3.905   7.323   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.514   1.229   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.675  -1.300   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.572   8.093   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.514  -0.311   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.140   3.208   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.252  -0.404   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.513   1.999   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.180   1.229   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.181   1.999   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.045   1.962   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.847  -0.311   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.254   1.304   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.513  -1.081   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.770  -0.054   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       1.427   7.062   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0       4.181  -1.081   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0       2.675   2.732   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0       0.180  -0.311   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0       4.140   0.716   0.000  0.00  0.00           N+0
HETATM   38  N   UNK     0       2.847   1.229   0.000  0.00  0.00           N+0
HETATM   39  O   UNK     0      -1.154   1.999   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       4.656   3.464   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       6.509   2.438   0.000  0.00  0.00           O+0
HETATM   42  H   UNK     0       3.051   4.296   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.717   3.318   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.261  -0.236   0.000  0.00  0.00           H+0
CONECT    1   31                                                            
CONECT    2    5    8                                                       
CONECT    3    6    9                                                       
CONECT    4    7   10                                                       
CONECT    5    2   11                                                       
CONECT    6    3   12                                                       
CONECT    7    4   13                                                       
CONECT    8    2   18                                                       
CONECT    9    3   19                                                       
CONECT   10    4   20                                                       
CONECT   11    5   21                                                       
CONECT   12    6   22                                                       
CONECT   13    7   24                                                       
CONECT   14   17   23                                                       
CONECT   15   25   32                                                       
CONECT   16   17   33                                                       
CONECT   17   14   16   18                                                  
CONECT   18    8   17   21                                                  
CONECT   19    9   22   27                                                  
CONECT   20   10   24   32                                                  
CONECT   21   11   18   33                                                  
CONECT   22   12   19   34                                                  
CONECT   23   14   28   35   42                                             
CONECT   24   13   20   37                                                  
CONECT   25   15   26   38   43                                             
CONECT   26   25   36   39                                                  
CONECT   27   19   38   40                                                  
CONECT   28   23   37   41                                                  
CONECT   29   31   34   38                                                  
CONECT   30   32   35   37   44                                             
CONECT   31    1   29   32   36                                             
CONECT   32   15   20   30   31                                             
CONECT   33   16   21                                                       
CONECT   34   22   29                                                       
CONECT   35   23   30                                                       
CONECT   36   26   31                                                       
CONECT   37   24   28   30                                                  
CONECT   38   25   27   29                                                  
CONECT   39   26                                                            
CONECT   40   27                                                            
CONECT   41   28                                                            
CONECT   42   23                                                            
CONECT   43   25                                                            
CONECT   44   30                                                            
MASTER        0    0    0    0    0    0    0    0   44    0  104    0
END

Synonyms

Not Available

Molecular Formula

C₃₂H₂₆N₆O₃

Average Mass

542.599

Monoisotopic Mass

542.206638721

IUPAC Name

(1'R,2R,9R,9aS,12'R)-15'-hydroxy-2-[(1H-indol-3-yl)methyl]-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)-15'-hydroxy-2-(1H-indol-3-ylmethyl)-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=CNC3=CC=CC=C23)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/C32H26N6O3/c1-31-29-34-22-12-6-3-9-19(22)27(40)38(29)25(26(39)36-31)15-32(31)20-10-4-7-13-24(20)37-28(41)23(35-30(32)37)14-17-16-33-21-11-5-2-8-18(17)21/h2-13,16,23,25,30,33,35H,14-15H2,1H3,(H,36,39)/t23-,25-,30+,31+,32+/m1/s1

InChI Key

XGMSBFCARQKIOJ-PGFNPXHBSA-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

Alpha-amino acid or derivatives
Pyridopyrimidine
Quinazoline
3-alkylindole
Diazanaphthalene
Indole or derivatives
Indole
Delta-lactam
Piperidinone
Pyrimidone
Piperidine
Benzenoid
Pyridine
Substituted pyrrole
Imidazolidinone
Pyrimidine
Heteroaromatic compound
Imidazolidine
Tertiary carboxylic acid amide
Pyrrole
Lactam
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Carboxylic acid derivative
Azacycle
Secondary aliphatic amine
Secondary amine
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Organooxygen compound
Organonitrogen compound
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	0.052 g/L	ALOGPS
logP	2.68	ALOGPS
logP	2.07	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	4.01	ChemAxon
pKa (Strongest Basic)	5.86	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.39 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	152.36 m³·mol⁻¹	ChemAxon
Polarizability	57.25 Å³	ChemAxon
Number of Rings	9	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

C00052187

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

139584801

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 Alanditrypinone (MMDBc0006742)

MOL for #<Metabolite:0x00007fdb4801d4b8>

3D MOL for #<Metabolite:0x00007fdb4801d4b8>

3D SDF for #<Metabolite:0x00007fdb4801d4b8>

3D-SDF for #<Metabolite:0x00007fdb4801d4b8>

PDB for #<Metabolite:0x00007fdb4801d4b8>

3D PDB for #<Metabolite:0x00007fdb4801d4b8>

SMILES for #<Metabolite:0x00007fdb4801d4b8>

INCHI for #<Metabolite:0x00007fdb4801d4b8>

Structure for #<Metabolite:0x00007fdb4801d4b8>

3D Structure for #<Metabolite:0x00007fdb4801d4b8>