MiMeDB: Showing metabocard for Scequinadoline B (MMDBc0023804)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 13:43:33 UTC

Update Date

2022-08-31 06:48:45 UTC

Metabolite ID

MMDBc0023804

Metabolite Identification

Common Name

Scequinadoline B

Description

Fiscalin C belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring. Fiscalin C is a strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152115432D          

 39 44  0  0  1  0            999 V2000
    0.0347    3.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3328    4.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2828   -2.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6446   -1.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7859    2.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8819   -1.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5465    3.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6425   -1.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2219    1.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3179   -0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7431    3.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1610   -2.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7264    0.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7687    3.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185    2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4856   -0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1790    2.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7250   -1.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4870    1.1682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0082    2.7472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8116    2.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6836    1.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8545    1.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8202   -0.7214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2076   -1.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8844   -1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624   -0.2234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3756    3.1619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4442    2.1451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6450   -0.7377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0510    1.7703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5498   -1.5008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1196    0.7535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0939    0.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1913   -2.8237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6226    0.4004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9230    0.5661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047    2.9346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0905    0.0580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  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
 12  8  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  9  2  0  0  0  0
 16 10  2  0  0  0  0
 17 11  2  0  0  0  0
 17 15  1  0  0  0  0
 18 12  2  0  0  0  0
 18 16  1  0  0  0  0
 19 13  1  1  0  0  0
 20 14  1  6  0  0  0
 21 20  1  0  0  0  0
 22 19  1  0  0  0  0
 23 15  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 25  1  0  0  0  0
 27 13  1  1  0  0  0
 27 16  1  0  0  0  0
 27 24  1  0  0  0  0
 28 17  1  0  0  0  0
 28 21  2  0  0  0  0
 29 20  1  0  0  0  0
 29 22  2  0  0  0  0
 30 24  1  0  0  0  0
 30 26  1  0  0  0  0
 31 19  1  0  0  0  0
 31 21  1  0  0  0  0
 31 23  1  0  0  0  0
 32 18  1  0  0  0  0
 32 24  1  0  0  0  0
 32 25  1  0  0  0  0
 33 22  1  0  0  0  0
 34 23  2  0  0  0  0
 35 25  2  0  0  0  0
 27 36  1  6  0  0  0
 19 37  1  6  0  0  0
 20 38  1  1  0  0  0
 24 39  1  6  0  0  0
M  END


  Mrv1652305152115432D          

 39 44  0  0  1  0            999 V2000
    0.0347    3.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3328    4.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2828   -2.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6446   -1.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7859    2.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8819   -1.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5465    3.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6425   -1.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2219    1.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3179   -0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7431    3.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1610   -2.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7264    0.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7687    3.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185    2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4856   -0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1790    2.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7250   -1.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4870    1.1682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0082    2.7472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8116    2.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6836    1.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8545    1.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8202   -0.7214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2076   -1.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8844   -1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624   -0.2234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3756    3.1619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4442    2.1451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6450   -0.7377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0510    1.7703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5498   -1.5008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1196    0.7535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0939    0.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1913   -2.8237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6226    0.4004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9230    0.5661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047    2.9346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0905    0.0580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  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
 12  8  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  9  2  0  0  0  0
 16 10  2  0  0  0  0
 17 11  2  0  0  0  0
 17 15  1  0  0  0  0
 18 12  2  0  0  0  0
 18 16  1  0  0  0  0
 19 13  1  1  0  0  0
 20 14  1  6  0  0  0
 21 20  1  0  0  0  0
 22 19  1  0  0  0  0
 23 15  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 25  1  0  0  0  0
 27 13  1  1  0  0  0
 27 16  1  0  0  0  0
 27 24  1  0  0  0  0
 28 17  1  0  0  0  0
 28 21  2  0  0  0  0
 29 20  1  0  0  0  0
 29 22  2  0  0  0  0
 30 24  1  0  0  0  0
 30 26  1  0  0  0  0
 31 19  1  0  0  0  0
 31 21  1  0  0  0  0
 31 23  1  0  0  0  0
 32 18  1  0  0  0  0
 32 24  1  0  0  0  0
 32 25  1  0  0  0  0
 33 22  1  0  0  0  0
 34 23  2  0  0  0  0
 35 25  2  0  0  0  0
 27 36  1  6  0  0  0
 19 37  1  6  0  0  0
 20 38  1  1  0  0  0
 24 39  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0023804

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]12NC(C)(C)C(=O)N1C1=CC=CC=C1[C@]2(O)C[C@@]1([H])N2C(=O)C3=CC=CC=C3N=C2[C@@]([H])(N=C1O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H29N5O4/c1-14(2)20-21-28-17-11-7-5-9-15(17)23(34)31(21)19(22(33)29-20)13-27(36)16-10-6-8-12-18(16)32-24(27)30-26(3,4)25(32)35/h5-12,14,19-20,24,30,36H,13H2,1-4H3,(H,29,33)/t19-,20+,24-,27-/m1/s1

> <INCHI_KEY>
VHQZIMAMLQIPDR-KLGADWMXSA-N

> <FORMULA>
C27H29N5O4

> <MOLECULAR_WEIGHT>
487.56

> <EXACT_MASS>
487.221954434

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
51.658743472292976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9R,9aR)-9-hydroxy-9-{[(1S,4R)-3-hydroxy-6-oxo-1-(propan-2-yl)-1H,4H,6H-pyrazino[2,1-b]quinazolin-4-yl]methyl}-2,2-dimethyl-1H,2H,3H,9H,9aH-imidazo[1,2-a]indol-3-one

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
1.884553907993697

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.934682738303746

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.885675136564305

> <JCHEM_PKA_STRONGEST_BASIC>
4.695808852241639

> <JCHEM_POLAR_SURFACE_AREA>
117.83

> <JCHEM_REFRACTIVITY>
133.73760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9R,9aR)-9-hydroxy-9-{[(1S,4R)-3-hydroxy-1-isopropyl-6-oxo-1H,4H-pyrazino[2,1-b]quinazolin-4-yl]methyl}-2,2-dimethyl-1H,9aH-imidazo[1,2-a]indol-3-one

> <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       0.065   6.952   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.488   7.726   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.128  -4.199   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.803  -2.252   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.934   4.853   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.646  -2.072   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.487   6.326   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.199  -3.545   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.881   3.729   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.593  -0.948   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.987   6.676   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.300  -3.895   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.223   0.707   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.435   6.602   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.381   4.079   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.906  -1.297   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.934   5.552   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.353  -2.771   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.776   2.181   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.882   5.128   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.382   4.778   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.276   2.530   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.328   2.955   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.398  -1.347   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.121  -3.731   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.384  -2.851   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.170  -0.417   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      -4.434   5.902   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      -0.829   4.004   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      -4.937  -1.377   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      -3.829   3.305   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0      -2.893  -2.802   0.000  0.00  0.00           N+0
HETATM   33  O   UNK     0      -0.223   1.407   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -5.775   1.481   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -4.090  -5.271   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.162   0.748   0.000  0.00  0.00           O+0
HETATM   37  H   UNK     0      -1.723   1.057   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.382   5.478   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.902   0.108   0.000  0.00  0.00           H+0
CONECT    1   14                                                            
CONECT    2   14                                                            
CONECT    3   26                                                            
CONECT    4   26                                                            
CONECT    5    7    9                                                       
CONECT    6    8   10                                                       
CONECT    7    5   11                                                       
CONECT    8    6   12                                                       
CONECT    9    5   15                                                       
CONECT   10    6   16                                                       
CONECT   11    7   17                                                       
CONECT   12    8   18                                                       
CONECT   13   19   27                                                       
CONECT   14    1    2   20                                                  
CONECT   15    9   17   23                                                  
CONECT   16   10   18   27                                                  
CONECT   17   11   15   28                                                  
CONECT   18   12   16   32                                                  
CONECT   19   13   22   31   37                                             
CONECT   20   14   21   29   38                                             
CONECT   21   20   28   31                                                  
CONECT   22   19   29   33                                                  
CONECT   23   15   31   34                                                  
CONECT   24   27   30   32   39                                             
CONECT   25   26   32   35                                                  
CONECT   26    3    4   25   30                                             
CONECT   27   13   16   24   36                                             
CONECT   28   17   21                                                       
CONECT   29   20   22                                                       
CONECT   30   24   26                                                       
CONECT   31   19   21   23                                                  
CONECT   32   18   24   25                                                  
CONECT   33   22                                                            
CONECT   34   23                                                            
CONECT   35   25                                                            
CONECT   36   27                                                            
CONECT   37   19                                                            
CONECT   38   20                                                            
CONECT   39   24                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

Synonyms

Not Available

Molecular Formula

C₂₇H₂₉N₅O₄

Average Mass

487.56

Monoisotopic Mass

487.221954434

IUPAC Name

(9R,9aR)-9-hydroxy-9-{[(1S,4R)-3-hydroxy-6-oxo-1-(propan-2-yl)-1H,4H,6H-pyrazino[2,1-b]quinazolin-4-yl]methyl}-2,2-dimethyl-1H,2H,3H,9H,9aH-imidazo[1,2-a]indol-3-one

Traditional Name

(9R,9aR)-9-hydroxy-9-{[(1S,4R)-3-hydroxy-1-isopropyl-6-oxo-1H,4H-pyrazino[2,1-b]quinazolin-4-yl]methyl}-2,2-dimethyl-1H,9aH-imidazo[1,2-a]indol-3-one

CAS Registry Number

Not Available

SMILES

[H][C@@]12NC(C)(C)C(=O)N1C1=CC=CC=C1[C@]2(O)C[C@@]1([H])N2C(=O)C3=CC=CC=C3N=C2[C@@]([H])(N=C1O)C(C)C

InChI Identifier

InChI=1S/C27H29N5O4/c1-14(2)20-21-28-17-11-7-5-9-15(17)23(34)31(21)19(22(33)29-20)13-27(36)16-10-6-8-12-18(16)32-24(27)30-26(3,4)25(32)35/h5-12,14,19-20,24,30,36H,13H2,1-4H3,(H,29,33)/t19-,20+,24-,27-/m1/s1

InChI Key

VHQZIMAMLQIPDR-KLGADWMXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinazolines. Quinazolines are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinazolines

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Quinazoline
Indole or derivatives
Pyrimidone
Imidazolidinone
Pyrimidine
Benzenoid
Tertiary carboxylic acid amide
Tertiary alcohol
Heteroaromatic compound
Imidazolidine
Secondary carboxylic acid amide
Carboxamide group
Lactam
Azacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Carbonyl group
Amine
Organic oxide
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	0.076 g/L	ALOGPS
logP	1.4	ALOGPS
logP	1.88	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.89	ChemAxon
pKa (Strongest Basic)	4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	117.83 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	133.74 m³·mol⁻¹	ChemAxon
Polarizability	51.66 Å³	ChemAxon
Number of Rings	6	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	2	Human sputum; 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

62285725

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101651022

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 Scequinadoline B (MMDBc0023804)

MOL for #<Metabolite:0x00007f46cff955c0>

3D MOL for #<Metabolite:0x00007f46cff955c0>

3D SDF for #<Metabolite:0x00007f46cff955c0>

3D-SDF for #<Metabolite:0x00007f46cff955c0>

PDB for #<Metabolite:0x00007f46cff955c0>

3D PDB for #<Metabolite:0x00007f46cff955c0>

SMILES for #<Metabolite:0x00007f46cff955c0>

INCHI for #<Metabolite:0x00007f46cff955c0>

Structure for #<Metabolite:0x00007f46cff955c0>

3D Structure for #<Metabolite:0x00007f46cff955c0>