MiMeDB: Showing metabocard for 5-N-acetyl-16Î±-hydroxyardeemin (MMDBc0004833)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 22:40:36 UTC

Update Date

2022-08-31 06:23:03 UTC

Metabolite ID

MMDBc0004833

Metabolite Identification

Common Name

5-N-acetyl-16Î±-hydroxyardeemin

Description

5-N-acetyl-16alpha-hydroxyardeemin belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. Based on a literature review very few articles have been published on 5-N-acetyl-16alpha-hydroxyardeemin.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152100402D          

 40 45  0  0  1  0            999 V2000
    5.6993    4.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9649   -0.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1944   -0.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622    2.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3093    2.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4369    3.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5674    2.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5325    3.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1879    3.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0879    2.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1228    1.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3566    3.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3637    3.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675    1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5854    0.2701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6071    0.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2987    1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7362    2.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9191    2.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2916    1.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8262    1.7351    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3027    2.3727    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6504    1.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7612    0.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8541    0.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5833    1.2483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4857    2.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5345    2.0718    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0950    2.3925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0299    0.9651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8152    0.9473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3817    1.0402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8117   -0.0699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7473    3.0677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3166   -0.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2336    0.1950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1408   -0.4248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1958    2.4728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0946    1.5744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6321    0.4247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15  2  1  6  0  0  0
 16  3  1  0  0  0  0
 17 11  2  0  0  0  0
 18 12  2  0  0  0  0
 19 13  2  0  0  0  0
 19 17  1  0  0  0  0
 20 14  2  0  0  0  0
 20 18  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 15  1  0  0  0  0
 25 17  1  0  0  0  0
 27  4  1  0  0  0  0
 27  5  1  0  0  0  0
 27  6  1  0  0  0  0
 28 18  1  0  0  0  0
 28 22  1  0  0  0  0
 28 26  1  0  0  0  0
 28 27  1  1  0  0  0
 29 19  1  0  0  0  0
 29 23  2  0  0  0  0
 30 15  1  0  0  0  0
 30 23  1  0  0  0  0
 30 25  1  0  0  0  0
 31 16  1  0  0  0  0
 31 20  1  0  0  0  0
 31 26  1  0  0  0  0
 32 21  1  0  0  0  0
 32 24  1  0  0  0  0
 32 26  1  0  0  0  0
 33 16  2  0  0  0  0
 22 34  1  6  0  0  0
 35 24  2  0  0  0  0
 36 25  2  0  0  0  0
 15 37  1  1  0  0  0
 21 38  1  6  0  0  0
 22 39  1  6  0  0  0
 26 40  1  1  0  0  0
M  END


  Mrv1652305152100402D          

 40 45  0  0  1  0            999 V2000
    5.6993    4.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9649   -0.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1944   -0.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622    2.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3093    2.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4369    3.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5674    2.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5325    3.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1879    3.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0879    2.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1228    1.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3566    3.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3637    3.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4675    1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5854    0.2701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6071    0.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2987    1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7362    2.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9191    2.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2916    1.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8262    1.7351    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3027    2.3727    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6504    1.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7612    0.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8541    0.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5833    1.2483    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4857    2.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5345    2.0718    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0950    2.3925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0299    0.9651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8152    0.9473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3817    1.0402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8117   -0.0699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7473    3.0677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3166   -0.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2336    0.1950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1408   -0.4248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1958    2.4728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0946    1.5744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6321    0.4247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15  2  1  6  0  0  0
 16  3  1  0  0  0  0
 17 11  2  0  0  0  0
 18 12  2  0  0  0  0
 19 13  2  0  0  0  0
 19 17  1  0  0  0  0
 20 14  2  0  0  0  0
 20 18  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 15  1  0  0  0  0
 25 17  1  0  0  0  0
 27  4  1  0  0  0  0
 27  5  1  0  0  0  0
 27  6  1  0  0  0  0
 28 18  1  0  0  0  0
 28 22  1  0  0  0  0
 28 26  1  0  0  0  0
 28 27  1  1  0  0  0
 29 19  1  0  0  0  0
 29 23  2  0  0  0  0
 30 15  1  0  0  0  0
 30 23  1  0  0  0  0
 30 25  1  0  0  0  0
 31 16  1  0  0  0  0
 31 20  1  0  0  0  0
 31 26  1  0  0  0  0
 32 21  1  0  0  0  0
 32 24  1  0  0  0  0
 32 26  1  0  0  0  0
 33 16  2  0  0  0  0
 22 34  1  6  0  0  0
 35 24  2  0  0  0  0
 36 25  2  0  0  0  0
 15 37  1  1  0  0  0
 21 38  1  6  0  0  0
 22 39  1  6  0  0  0
 26 40  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0004833

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(O)[C@]2([H])N(C(=O)[C@@]([H])(C)N3C(=O)C4=CC=CC=C4N=C23)[C@]2([H])N(C(C)=O)C3=CC=CC=C3[C@]12C(C)(C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C28H28N4O4/c1-6-27(4,5)28-18-12-8-10-14-20(18)31(16(3)33)26(28)32-21(22(28)34)23-29-19-13-9-7-11-17(19)25(36)30(23)15(2)24(32)35/h6-15,21-22,26,34H,1H2,2-5H3/t15-,21+,22+,26+,28+/m1/s1

> <INCHI_KEY>
NZEBQKVTPTVMHB-XEFJRJENSA-N

> <FORMULA>
C28H28N4O4

> <MOLECULAR_WEIGHT>
484.556

> <EXACT_MASS>
484.211055398

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
50.55410984815292

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,12R,15R,23S,24R)-16-acetyl-24-hydroxy-12-methyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetraazahexacyclo[12.10.0.0^{2,11}.0^{4,9}.0^{15,23}.0^{17,22}]tetracosa-2,4,6,8,17,19,21-heptaene-10,13-dione

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.389483037333333

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.068281141728498

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.698866880858478

> <JCHEM_PKA_STRONGEST_BASIC>
1.9401184940346927

> <JCHEM_POLAR_SURFACE_AREA>
93.52

> <JCHEM_REFRACTIVITY>
134.39740000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,12R,15R,23S,24R)-16-acetyl-24-hydroxy-12-methyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetraazahexacyclo[12.10.0.0^{2,11}.0^{4,9}.0^{15,23}.0^{17,22}]tetracosa-2,4,6,8,17,19,21-heptaene-10,13-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      10.639   7.632   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.734  -0.863   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.563  -0.803   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.569   5.314   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.644   5.496   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.016   6.942   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.593   4.256   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.461   5.693   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.884   5.623   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.631   4.396   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.763   2.959   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.999   5.623   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.346   5.693   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.339   3.029   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.026   0.504   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.467   0.278   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.224   3.029   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.708   4.256   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.516   4.396   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.878   2.959   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.609   3.239   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.632   4.429   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.147   3.169   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.488   0.574   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.394   1.731   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.289   2.330   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.107   5.405   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.198   3.867   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      16.977   4.466   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      16.856   1.801   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0      10.855   1.768   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0      13.779   1.942   0.000  0.00  0.00           N+0
HETATM   33  O   UNK     0       8.982  -0.131   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      14.462   5.726   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      13.658  -0.723   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      19.103   0.364   0.000  0.00  0.00           O+0
HETATM   37  H   UNK     0      15.196  -0.793   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      15.299   4.616   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      13.243   2.939   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      12.380   0.793   0.000  0.00  0.00           H+0
CONECT    1    6                                                            
CONECT    2   15                                                            
CONECT    3   16                                                            
CONECT    4   27                                                            
CONECT    5   27                                                            
CONECT    6    1   27                                                       
CONECT    7    9   11                                                       
CONECT    8   10   12                                                       
CONECT    9    7   13                                                       
CONECT   10    8   14                                                       
CONECT   11    7   17                                                       
CONECT   12    8   18                                                       
CONECT   13    9   19                                                       
CONECT   14   10   20                                                       
CONECT   15    2   24   30   37                                             
CONECT   16    3   31   33                                                  
CONECT   17   11   19   25                                                  
CONECT   18   12   20   28                                                  
CONECT   19   13   17   29                                                  
CONECT   20   14   18   31                                                  
CONECT   21   22   23   32   38                                             
CONECT   22   21   28   34   39                                             
CONECT   23   21   29   30                                                  
CONECT   24   15   32   35                                                  
CONECT   25   17   30   36                                                  
CONECT   26   28   31   32   40                                             
CONECT   27    4    5    6   28                                             
CONECT   28   18   22   26   27                                             
CONECT   29   19   23                                                       
CONECT   30   15   23   25                                                  
CONECT   31   16   20   26                                                  
CONECT   32   21   24   26                                                  
CONECT   33   16                                                            
CONECT   34   22                                                            
CONECT   35   24                                                            
CONECT   36   25                                                            
CONECT   37   15                                                            
CONECT   38   21                                                            
CONECT   39   22                                                            
CONECT   40   26                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   90    0
END

Synonyms

Value	Source
5-N-Acetyl-16a-hydroxyardeemin	Generator
5-N-Acetyl-16α-hydroxyardeemin	Generator

Molecular Formula

C₂₈H₂₈N₄O₄

Average Mass

484.556

Monoisotopic Mass

484.211055398

IUPAC Name

(1R,12R,15R,23S,24R)-16-acetyl-24-hydroxy-12-methyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetraazahexacyclo[12.10.0.0^{2,11}.0^{4,9}.0^{15,23}.0^{17,22}]tetracosa-2,4,6,8,17,19,21-heptaene-10,13-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]1(O)[C@]2([H])N(C(=O)[C@@]([H])(C)N3C(=O)C4=CC=CC=C4N=C23)[C@]2([H])N(C(C)=O)C3=CC=CC=C3[C@]12C(C)(C)C=C

InChI Identifier

InChI=1S/C28H28N4O4/c1-6-27(4,5)28-18-12-8-10-14-20(18)31(16(3)33)26(28)32-21(22(28)34)23-29-19-13-9-7-11-17(19)25(36)30(23)15(2)24(32)35/h6-15,21-22,26,34H,1H2,2-5H3/t15-,21+,22+,26+,28+/m1/s1

InChI Key

NZEBQKVTPTVMHB-XEFJRJENSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyrroloindoles

Direct Parent

Pyrroloindoles

Alternative Parents

Substituents

Pyrroloindole
Quinazoline
Indole
Pyrimidone
Pyrimidine
Benzenoid
Pyrrole
Pyrrolidine
Heteroaromatic compound
Tertiary carboxylic acid amide
Acetamide
Lactam
Secondary alcohol
Carboxamide group
Azacycle
Carboxylic acid derivative
Hydrocarbon derivative
Alcohol
Organic oxide
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
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	2.61	ALOGPS
logP	2.39	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	13.7	ChemAxon
pKa (Strongest Basic)	1.94	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	93.52 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	134.4 m³·mol⁻¹	ChemAxon
Polarizability	50.55 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

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

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 feces; Human sputum; Human	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

28287635

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76685258

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 5-N-acetyl-16Î±-hydroxyardeemin (MMDBc0004833)

MOL for #<Metabolite:0x00007fdb3c00f928>

3D MOL for #<Metabolite:0x00007fdb3c00f928>

3D SDF for #<Metabolite:0x00007fdb3c00f928>

3D-SDF for #<Metabolite:0x00007fdb3c00f928>

PDB for #<Metabolite:0x00007fdb3c00f928>

3D PDB for #<Metabolite:0x00007fdb3c00f928>

SMILES for #<Metabolite:0x00007fdb3c00f928>

INCHI for #<Metabolite:0x00007fdb3c00f928>

Structure for #<Metabolite:0x00007fdb3c00f928>

3D Structure for #<Metabolite:0x00007fdb3c00f928>