MiMeDB: Showing metabocard for Cytochalasin Z16 (MMDBc0017332)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 07:44:41 UTC

Update Date

2022-08-31 06:42:12 UTC

Metabolite ID

MMDBc0017332

Metabolite Identification

Common Name

Cytochalasin Z16

Description

(6S,8S,14S,14aS,15S,17aS,17bS)-15-benzyl-17-hydroxy-6,8,13,14-tetramethyl-2H,6H,7H,8H,9H,14H,14aH,15H,17bH-1,3-dioxacyclotrideca[5,4-e]isoindole-2,7-dione belongs to the class of organic compounds known as isoindoles. These are heteropolycyclic compounds with a structure containing isoindole, a benzo-fused pyrrole. Based on a literature review very few articles have been published on (6S,8S,14S,14aS,15S,17aS,17bS)-15-benzyl-17-hydroxy-6,8,13,14-tetramethyl-2H,6H,7H,8H,9H,14H,14aH,15H,17bH-1,3-dioxacyclotrideca[5,4-e]isoindole-2,7-dione.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152109442D          

 44 47  0  0  1  0            999 V2000
    6.0115    1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7201    3.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4825    1.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5419    3.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0994    5.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2034    4.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614    5.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0429    0.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7724    1.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    4.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3181    5.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2179    0.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4234    3.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    4.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3086    1.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8709    3.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2394    1.7531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0423    3.3429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6604    1.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900    2.5597    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2141    4.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    1.0672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7669    3.0564    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3679    2.4913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3368    2.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1976    1.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2052    3.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161    1.7450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0436    2.6595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1555    2.6738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6325    1.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1832    4.1606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8214    3.8845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9146    2.5638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2423   -0.1128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0224   -0.1159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8050    4.6199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198    4.9089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868    0.9660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3645    2.8726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0122    2.6281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409    0.4484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0849    3.5207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8382    1.8135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  2  0  0  0  0
 14 13  2  0  0  0  0
 17  1  1  1  0  0  0
 17  9  1  0  0  0  0
 18  2  1  1  0  0  0
 18 13  1  0  0  0  0
 19  3  1  0  0  0  0
 19 15  2  0  0  0  0
 20  4  1  6  0  0  0
 20 19  1  0  0  0  0
 21 10  2  0  0  0  0
 21 11  1  0  0  0  0
 21 16  1  0  0  0  0
 22 12  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  1  0  0  0
 24 20  1  0  0  0  0
 24 23  1  0  0  0  0
 25 17  1  0  0  0  0
 25 18  1  0  0  0  0
 28 22  1  0  0  0  0
 28 24  1  0  0  0  0
 28 26  1  1  0  0  0
 29 23  1  0  0  0  0
 29 26  2  0  0  0  0
 30 25  2  0  0  0  0
 31 26  1  0  0  0  0
 32 27  2  0  0  0  0
 33 14  1  0  0  0  0
 33 27  1  0  0  0  0
 34 27  1  0  0  0  0
 34 28  1  0  0  0  0
 35  8  1  0  0  0  0
 36 12  1  0  0  0  0
 37 13  1  0  0  0  0
 38 14  1  0  0  0  0
 17 39  1  6  0  0  0
 18 40  1  1  0  0  0
 20 41  1  1  0  0  0
 22 42  1  1  0  0  0
 23 43  1  6  0  0  0
 24 44  1  1  0  0  0
M  END


  Mrv1652305152109442D          

 44 47  0  0  1  0            999 V2000
    6.0115    1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7201    3.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4825    1.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5419    3.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0994    5.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2034    4.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6614    5.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0429    0.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7724    1.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    4.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3181    5.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2179    0.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4234    3.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    4.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3086    1.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8709    3.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2394    1.7531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0423    3.3429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6604    1.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900    2.5597    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2141    4.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    1.0672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7669    3.0564    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3679    2.4913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3368    2.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1976    1.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2052    3.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0161    1.7450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0436    2.6595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1555    2.6738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6325    1.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1832    4.1606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8214    3.8845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9146    2.5638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2423   -0.1128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0224   -0.1159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8050    4.6199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198    4.9089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868    0.9660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3645    2.8726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0122    2.6281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409    0.4484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0849    3.5207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8382    1.8135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  2  0  0  0  0
 14 13  2  0  0  0  0
 17  1  1  1  0  0  0
 17  9  1  0  0  0  0
 18  2  1  1  0  0  0
 18 13  1  0  0  0  0
 19  3  1  0  0  0  0
 19 15  2  0  0  0  0
 20  4  1  6  0  0  0
 20 19  1  0  0  0  0
 21 10  2  0  0  0  0
 21 11  1  0  0  0  0
 21 16  1  0  0  0  0
 22 12  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  1  0  0  0
 24 20  1  0  0  0  0
 24 23  1  0  0  0  0
 25 17  1  0  0  0  0
 25 18  1  0  0  0  0
 28 22  1  0  0  0  0
 28 24  1  0  0  0  0
 28 26  1  1  0  0  0
 29 23  1  0  0  0  0
 29 26  2  0  0  0  0
 30 25  2  0  0  0  0
 31 26  1  0  0  0  0
 32 27  2  0  0  0  0
 33 14  1  0  0  0  0
 33 27  1  0  0  0  0
 34 27  1  0  0  0  0
 34 28  1  0  0  0  0
 35  8  1  0  0  0  0
 36 12  1  0  0  0  0
 37 13  1  0  0  0  0
 38 14  1  0  0  0  0
 17 39  1  6  0  0  0
 18 40  1  1  0  0  0
 20 41  1  1  0  0  0
 22 42  1  1  0  0  0
 23 43  1  6  0  0  0
 24 44  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0017332

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C1=C([H])\[C@@]2([H])C=C(C)[C@@]([H])(C)[C@@]3([H])[C@]([H])(CC4=CC=CC=C4)N=C(O)[C@]23OC(=O)O\C([H])=C([H])/[C@]([H])(C)C(=O)[C@@]([H])(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H33NO5/c1-17-9-8-12-22-15-19(3)20(4)24-23(16-21-10-6-5-7-11-21)29-26(31)28(22,24)34-27(32)33-14-13-18(2)25(17)30/h5-8,10-15,17-18,20,22-24H,9,16H2,1-4H3,(H,29,31)/b12-8-,14-13-/t17-,18-,20+,22-,23-,24-,28-/m0/s1

> <INCHI_KEY>
DDDUJNASCQCTDS-IWKDTXKKSA-N

> <FORMULA>
C28H33NO5

> <MOLECULAR_WEIGHT>
463.574

> <EXACT_MASS>
463.235873167

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
50.39833711758597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S,8S,14S,14aS,15S,17aS,17bS)-15-benzyl-17-hydroxy-6,8,13,14-tetramethyl-2H,6H,7H,8H,9H,14H,14aH,15H,17bH-1,3-dioxacyclotrideca[5,4-e]isoindole-2,7-dione

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
4.726941561558154

> <ALOGPS_LOGS>
-5.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.86121263700863

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.832507277478892

> <JCHEM_PKA_STRONGEST_BASIC>
4.751450250390843

> <JCHEM_POLAR_SURFACE_AREA>
85.19

> <JCHEM_REFRACTIVITY>
131.7869

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.84e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6S,8S,14S,14aS,15S,17aS,17bS)-15-benzyl-17-hydroxy-6,8,13,14-tetramethyl-6H,8H,9H,14H,14aH,15H,17bH-1,3-dioxacyclotrideca[5,4-e]isoindole-2,7-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      11.221   2.730   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.678   7.118   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.367   3.641   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.611   6.171   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.186  10.029   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.380   8.501   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.235  10.625   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.547   1.284   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.908   2.003   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.846   7.569   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.460   9.693   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.007   1.280   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.257   7.258   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.761   7.623   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.176   2.120   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.492   7.233   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.780   3.272   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.412   6.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.833   3.513   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.955   4.778   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.266   8.165   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.641   1.992   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.298   5.705   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.420   4.650   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.962   4.802   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.236   3.452   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.116   6.227   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.763   3.257   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       1.948   4.964   0.000  0.00  0.00           N+0
HETATM   30  O   UNK     0      11.490   4.991   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.181   2.330   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.075   7.766   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.267   7.251   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       3.574   4.786   0.000  0.00  0.00           O+0
HETATM   35  H   UNK     0       7.919  -0.211   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       5.642  -0.216   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       8.969   8.624   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       6.757   9.163   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      10.242   1.803   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       8.147   5.362   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       7.489   4.906   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.623   0.837   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.025   6.572   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.298   3.385   0.000  0.00  0.00           H+0
CONECT    1   17                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4   20                                                            
CONECT    5    6    7                                                       
CONECT    6    5   10                                                       
CONECT    7    5   11                                                       
CONECT    8    9   12   35                                                  
CONECT    9    8   17                                                       
CONECT   10    6   21                                                       
CONECT   11    7   21                                                       
CONECT   12    8   22   36                                                  
CONECT   13   14   18   37                                                  
CONECT   14   13   33   38                                                  
CONECT   15   19   22                                                       
CONECT   16   21   23                                                       
CONECT   17    1    9   25   39                                             
CONECT   18    2   13   25   40                                             
CONECT   19    3   15   20                                                  
CONECT   20    4   19   24   41                                             
CONECT   21   10   11   16                                                  
CONECT   22   12   15   28   42                                             
CONECT   23   16   24   29   43                                             
CONECT   24   20   23   28   44                                             
CONECT   25   17   18   30                                                  
CONECT   26   28   29   31                                                  
CONECT   27   32   33   34                                                  
CONECT   28   22   24   26   34                                             
CONECT   29   23   26                                                       
CONECT   30   25                                                            
CONECT   31   26                                                            
CONECT   32   27                                                            
CONECT   33   14   27                                                       
CONECT   34   27   28                                                       
CONECT   35    8                                                            
CONECT   36   12                                                            
CONECT   37   13                                                            
CONECT   38   14                                                            
CONECT   39   17                                                            
CONECT   40   18                                                            
CONECT   41   20                                                            
CONECT   42   22                                                            
CONECT   43   23                                                            
CONECT   44   24                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

Synonyms

Not Available

Molecular Formula

C₂₈H₃₃NO₅

Average Mass

463.574

Monoisotopic Mass

463.235873167

IUPAC Name

(6S,8S,14S,14aS,15S,17aS,17bS)-15-benzyl-17-hydroxy-6,8,13,14-tetramethyl-2H,6H,7H,8H,9H,14H,14aH,15H,17bH-1,3-dioxacyclotrideca[5,4-e]isoindole-2,7-dione

Traditional Name

(6S,8S,14S,14aS,15S,17aS,17bS)-15-benzyl-17-hydroxy-6,8,13,14-tetramethyl-6H,8H,9H,14H,14aH,15H,17bH-1,3-dioxacyclotrideca[5,4-e]isoindole-2,7-dione

CAS Registry Number

Not Available

SMILES

[H]\C1=C([H])\[C@@]2([H])C=C(C)[C@@]([H])(C)[C@@]3([H])[C@]([H])(CC4=CC=CC=C4)N=C(O)[C@]23OC(=O)O\C([H])=C([H])/[C@]([H])(C)C(=O)[C@@]([H])(C)C1

InChI Identifier

InChI=1S/C28H33NO5/c1-17-9-8-12-22-15-19(3)20(4)24-23(16-21-10-6-5-7-11-21)29-26(31)28(22,24)34-27(32)33-14-13-18(2)25(17)30/h5-8,10-15,17-18,20,22-24H,9,16H2,1-4H3,(H,29,31)/b12-8-,14-13-/t17-,18-,20+,22-,23-,24-,28-/m0/s1

InChI Key

DDDUJNASCQCTDS-IWKDTXKKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoindoles. These are heteropolycyclic compounds with a structure containing isoindole, a benzo-fused pyrrole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoindoles and derivatives

Sub Class

Isoindoles

Direct Parent

Isoindoles

Alternative Parents

Substituents

Isoindole
Benzenoid
Carbonic acid diester
Monocyclic benzene moiety
Cyclic carboximidic acid
Pyrroline
Enol ester
Cyclic ketone
Carbonic acid derivative
Ketone
Oxacycle
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen 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	0.00098 g/L	ALOGPS
logP	4.83	ALOGPS
logP	4.73	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	1.83	ChemAxon
pKa (Strongest Basic)	4.75	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	85.19 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	131.79 m³·mol⁻¹	ChemAxon
Polarizability	50.4 Å³	ChemAxon
Number of Rings	4	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

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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		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

78441432

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587875

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for Cytochalasin Z16 (MMDBc0017332)

MOL for #<Metabolite:0x00007fecaa0194f8>

3D MOL for #<Metabolite:0x00007fecaa0194f8>

3D SDF for #<Metabolite:0x00007fecaa0194f8>

3D-SDF for #<Metabolite:0x00007fecaa0194f8>

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Structure for #<Metabolite:0x00007fecaa0194f8>

3D Structure for #<Metabolite:0x00007fecaa0194f8>