MiMeDB: Showing metabocard for 10-Phenyl-[12]-cytochalasins Z16 (MMDBc0005320)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 22:57:15 UTC

Update Date

2022-08-31 06:23:40 UTC

Metabolite ID

MMDBc0005320

Metabolite Identification

Common Name

10-Phenyl-[12]-cytochalasins Z16

Description

10-Phenyl-[12]-cytochalasin Z16 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 10-Phenyl-[12]-cytochalasin Z16.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152100572D          

 43 46  0  0  1  0            999 V2000
    4.3768    0.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0028    2.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968    6.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102    6.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3488    6.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2651    6.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939    5.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0320    4.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2059    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3020    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2869    5.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5840    3.9964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2539    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2059    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.5395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7703    3.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4045    4.0827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404    4.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0028    1.7384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5470    3.1575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404    0.0281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561    0.6541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3768    4.0748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2100    1.8209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    2.3645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239    2.1655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2129    3.7829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.3645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.1270    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  1  0  0  0  0
 16  1  1  6  0  0  0
 16  9  1  0  0  0  0
 17  2  1  0  0  0  0
 17 13  2  0  0  0  0
 18  3  1  1  0  0  0
 19  4  2  0  0  0  0
 19 18  1  0  0  0  0
 20 10  2  0  0  0  0
 20 11  1  0  0  0  0
 20 15  1  0  0  0  0
 21 12  1  0  0  0  0
 22 15  1  6  0  0  0
 23 14  1  0  0  0  0
 24 18  1  0  0  0  0
 24 22  1  0  0  0  0
 25 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26 19  1  0  0  0  0
 26 21  1  0  0  0  0
 28 21  1  0  0  0  0
 28 24  1  0  0  0  0
 28 27  1  6  0  0  0
 29 22  1  0  0  0  0
 29 27  2  0  0  0  0
 30 23  2  0  0  0  0
 31 25  2  0  0  0  0
 26 32  1  6  0  0  0
 33 27  1  0  0  0  0
 34 23  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
 16 38  1  6  0  0  0
 18 39  1  6  0  0  0
 21 40  1  6  0  0  0
 22 41  1  1  0  0  0
 24 42  1  6  0  0  0
 26 43  1  1  0  0  0
M  END


  Mrv1652305152100572D          

 43 46  0  0  1  0            999 V2000
    4.3768    0.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0028    2.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968    6.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102    6.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3488    6.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2651    6.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939    5.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0320    4.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2059    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3020    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2869    5.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5840    3.9964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2539    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2059    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.5395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7703    3.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4045    4.0827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404    4.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0028    1.7384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5470    3.1575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404    0.0281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561    0.6541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3768    4.0748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2100    1.8209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164    2.3645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239    2.1655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2129    3.7829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.3645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.1270    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  1  0  0  0  0
 16  1  1  6  0  0  0
 16  9  1  0  0  0  0
 17  2  1  0  0  0  0
 17 13  2  0  0  0  0
 18  3  1  1  0  0  0
 19  4  2  0  0  0  0
 19 18  1  0  0  0  0
 20 10  2  0  0  0  0
 20 11  1  0  0  0  0
 20 15  1  0  0  0  0
 21 12  1  0  0  0  0
 22 15  1  6  0  0  0
 23 14  1  0  0  0  0
 24 18  1  0  0  0  0
 24 22  1  0  0  0  0
 25 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26 19  1  0  0  0  0
 26 21  1  0  0  0  0
 28 21  1  0  0  0  0
 28 24  1  0  0  0  0
 28 27  1  6  0  0  0
 29 22  1  0  0  0  0
 29 27  2  0  0  0  0
 30 23  2  0  0  0  0
 31 25  2  0  0  0  0
 26 32  1  6  0  0  0
 33 27  1  0  0  0  0
 34 23  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
 16 38  1  6  0  0  0
 18 39  1  6  0  0  0
 21 40  1  6  0  0  0
 22 41  1  1  0  0  0
 24 42  1  6  0  0  0
 26 43  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0005320

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H33NO5/c1-16-9-8-12-21-26(32)19(4)18(3)24-22(15-20-10-6-5-7-11-20)29-27(33)28(21,24)34-23(30)14-13-17(2)25(16)31/h5-8,10-13,16,18,21-22,24,26,32H,4,9,14-15H2,1-3H3,(H,29,33)/b12-8-,17-13-/t16-,18+,21-,22-,24-,26+,28-/m0/s1

> <INCHI_KEY>
XIWMGCLILBQGSO-WPAPTHEOSA-N

> <FORMULA>
C28H33NO5

> <MOLECULAR_WEIGHT>
463.574

> <EXACT_MASS>
463.235873167

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
50.34269062923717

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S,11S,13S,13aS,14S,16aR,16bS)-14-benzyl-11,16-dihydroxy-5,7,13-trimethyl-12-methylidene-2H,3H,6H,7H,8H,11H,12H,13H,13aH,14H,16bH-oxacyclododeca[3,2-e]isoindole-2,6-dione

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
3.1165336236226286

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.22217988325421

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.882079227121527

> <JCHEM_PKA_STRONGEST_BASIC>
4.761852693905887

> <JCHEM_POLAR_SURFACE_AREA>
96.19000000000001

> <JCHEM_REFRACTIVITY>
131.24559999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7S,11S,13S,13aS,14S,16aR,16bS)-14-benzyl-11,16-dihydroxy-5,7,13-trimethyl-12-methylidene-3H,7H,8H,11H,13H,13aH,14H,16bH-oxacyclododeca[3,2-e]isoindole-2,6-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       8.170   1.221   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.339   5.582   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.897   5.954   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.897   2.874   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.487  12.998   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.019  12.678   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.518  11.854   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.207   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.747   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.495  11.214   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.042  10.389   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.874   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.081   6.517   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.747   7.287   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.060   8.604   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.081   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.851   5.184   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.564   5.184   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.564   3.644   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.536  10.069   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.104   3.644   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.090   7.460   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.207   7.287   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.770   5.954   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.851   3.644   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.770   2.874   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.304   6.004   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.104   5.184   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       2.622   7.621   0.000  0.00  0.00           N+0
HETATM   30  O   UNK     0       3.809   8.775   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       9.339   3.245   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.770   1.334   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.754   5.894   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.874   6.517   0.000  0.00  0.00           O+0
HETATM   35  H   UNK     0       3.809   0.052   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.785   1.221   0.000  0.00  0.00           H+0
HETATM   37  H   UNK     0       8.170   7.606   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.992   3.399   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.897   4.414   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.591   4.042   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.397   7.061   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.770   4.414   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.564   2.104   0.000  0.00  0.00           H+0
CONECT    1   16                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4   19                                                            
CONECT    5    6    7                                                       
CONECT    6    5   10                                                       
CONECT    7    5   11                                                       
CONECT    8    9   12   35                                                  
CONECT    9    8   16                                                       
CONECT   10    6   20                                                       
CONECT   11    7   20                                                       
CONECT   12    8   21   36                                                  
CONECT   13   14   17   37                                                  
CONECT   14   13   23                                                       
CONECT   15   20   22                                                       
CONECT   16    1    9   25   38                                             
CONECT   17    2   13   25                                                  
CONECT   18    3   19   24   39                                             
CONECT   19    4   18   26                                                  
CONECT   20   10   11   15                                                  
CONECT   21   12   26   28   40                                             
CONECT   22   15   24   29   41                                             
CONECT   23   14   30   34                                                  
CONECT   24   18   22   28   42                                             
CONECT   25   16   17   31                                                  
CONECT   26   19   21   32   43                                             
CONECT   27   28   29   33                                                  
CONECT   28   21   24   27   34                                             
CONECT   29   22   27                                                       
CONECT   30   23                                                            
CONECT   31   25                                                            
CONECT   32   26                                                            
CONECT   33   27                                                            
CONECT   34   23   28                                                       
CONECT   35    8                                                            
CONECT   36   12                                                            
CONECT   37   13                                                            
CONECT   38   16                                                            
CONECT   39   18                                                            
CONECT   40   21                                                            
CONECT   41   22                                                            
CONECT   42   24                                                            
CONECT   43   26                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

Synonyms

Value	Source
10-Phenyl-(12)-cytochalasins Z16	MeSH

Molecular Formula

C₂₈H₃₃NO₅

Average Mass

463.574

Monoisotopic Mass

463.235873167

IUPAC Name

(7S,11S,13S,13aS,14S,16aR,16bS)-14-benzyl-11,16-dihydroxy-5,7,13-trimethyl-12-methylidene-2H,3H,6H,7H,8H,11H,12H,13H,13aH,14H,16bH-oxacyclododeca[3,2-e]isoindole-2,6-dione

Traditional Name

(7S,11S,13S,13aS,14S,16aR,16bS)-14-benzyl-11,16-dihydroxy-5,7,13-trimethyl-12-methylidene-3H,7H,8H,11H,13H,13aH,14H,16bH-oxacyclododeca[3,2-e]isoindole-2,6-dione

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C28H33NO5/c1-16-9-8-12-21-26(32)19(4)18(3)24-22(15-20-10-6-5-7-11-20)29-27(33)28(21,24)34-23(30)14-13-17(2)25(16)31/h5-8,10-13,16,18,21-22,24,26,32H,4,9,14-15H2,1-3H3,(H,29,33)/b12-8-,17-13-/t16-,18+,21-,22-,24-,26+,28-/m0/s1

InChI Key

XIWMGCLILBQGSO-WPAPTHEOSA-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
Monocyclic benzene moiety
Cyclic carboximidic acid
Pyrroline
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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	0.0074 g/L	ALOGPS
logP	3.98	ALOGPS
logP	3.12	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	1.88	ChemAxon
pKa (Strongest Basic)	4.76	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	96.19 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	131.25 m³·mol⁻¹	ChemAxon
Polarizability	50.34 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

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 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	1	Human feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78440873

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584389

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 10-Phenyl-[12]-cytochalasins Z16 (MMDBc0005320)

MOL for #<Metabolite:0x00007f46b709a8d0>

3D MOL for #<Metabolite:0x00007f46b709a8d0>

3D SDF for #<Metabolite:0x00007f46b709a8d0>

3D-SDF for #<Metabolite:0x00007f46b709a8d0>

PDB for #<Metabolite:0x00007f46b709a8d0>

3D PDB for #<Metabolite:0x00007f46b709a8d0>

SMILES for #<Metabolite:0x00007f46b709a8d0>

INCHI for #<Metabolite:0x00007f46b709a8d0>

Structure for #<Metabolite:0x00007f46b709a8d0>

3D Structure for #<Metabolite:0x00007f46b709a8d0>