MiMeDB: Showing metabocard for YM-75518 (MMDBc0011274)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 03:11:43 UTC

Update Date

2022-08-31 06:32:51 UTC

Metabolite ID

MMDBc0011274

Metabolite Identification

Common Name

YM-75518

Description

Lobatamide A belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Based on a literature review very few articles have been published on Lobatamide A.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152105112D          

 45 46  0  0  0  0            999 V2000
    3.3736    0.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7217   -1.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8218   -9.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0532   -1.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0298   -4.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9319   -7.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5922   -1.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2620   -4.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0690   -2.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8096   -7.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1771   -0.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3085   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0412   -0.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1863   -1.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1520   -5.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2864   -8.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7853   -3.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9930   -0.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0762   -2.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3599   -1.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1398   -3.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3613   -0.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367   -2.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0419   -6.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5530   -3.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4822   -2.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2499   -2.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9197   -6.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4086   -9.2842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7911   -1.3547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589   -3.6943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3965   -7.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6752   -4.3888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8953   -2.1529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1763   -9.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1985   -3.0591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3721   -3.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9075   -4.0867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6996   -8.2566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4551   -6.6248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5986    0.4457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6630   -2.4550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8428   -0.6256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5065   -6.2323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5187   -8.1662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 15  5  2  0  0  0  0
 16  6  1  0  0  0  0
 18  1  1  0  0  0  0
 18 11  2  0  0  0  0
 19  2  1  0  0  0  0
 19 12  1  0  0  0  0
 20  7  1  0  0  0  0
 20 13  1  0  0  0  0
 21  8  1  0  0  0  0
 21 17  1  0  0  0  0
 22 14  1  0  0  0  0
 22 18  1  0  0  0  0
 23  9  2  0  0  0  0
 24 10  1  0  0  0  0
 25 17  1  0  0  0  0
 26 20  2  0  0  0  0
 26 23  1  0  0  0  0
 27 26  1  0  0  0  0
 28 15  1  4  0  0  0
 28 24  2  0  0  0  0
 29 16  2  0  0  0  0
 30 22  1  0  0  0  0
 31 23  1  0  0  0  0
 32 24  1  0  0  0  0
 33 25  2  0  0  0  0
 34 27  2  0  0  0  0
 35  3  1  0  0  0  0
 35 29  1  0  0  0  0
 36 19  1  0  0  0  0
 36 25  1  0  0  0  0
 37 21  1  0  0  0  0
 37 27  1  0  0  0  0
 38  5  1  0  0  0  0
 39  6  1  0  0  0  0
 40 10  1  0  0  0  0
 41 11  1  0  0  0  0
 42 12  1  0  0  0  0
 43 14  1  0  0  0  0
 44 15  1  0  0  0  0
 45 16  1  0  0  0  0
M  END


  Mrv1652305152105112D          

 45 46  0  0  0  0            999 V2000
    3.3736    0.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7217   -1.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8218   -9.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0532   -1.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0298   -4.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9319   -7.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5922   -1.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2620   -4.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0690   -2.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8096   -7.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1771   -0.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3085   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0412   -0.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1863   -1.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1520   -5.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2864   -8.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7853   -3.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9930   -0.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0762   -2.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3599   -1.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1398   -3.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3613   -0.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8367   -2.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0419   -6.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5530   -3.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4822   -2.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2499   -2.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9197   -6.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4086   -9.2842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7911   -1.3547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589   -3.6943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3965   -7.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6752   -4.3888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8953   -2.1529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1763   -9.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1985   -3.0591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3721   -3.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9075   -4.0867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6996   -8.2566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4551   -6.6248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5986    0.4457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6630   -2.4550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8428   -0.6256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5065   -6.2323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5187   -8.1662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 15  5  2  0  0  0  0
 16  6  1  0  0  0  0
 18  1  1  0  0  0  0
 18 11  2  0  0  0  0
 19  2  1  0  0  0  0
 19 12  1  0  0  0  0
 20  7  1  0  0  0  0
 20 13  1  0  0  0  0
 21  8  1  0  0  0  0
 21 17  1  0  0  0  0
 22 14  1  0  0  0  0
 22 18  1  0  0  0  0
 23  9  2  0  0  0  0
 24 10  1  0  0  0  0
 25 17  1  0  0  0  0
 26 20  2  0  0  0  0
 26 23  1  0  0  0  0
 27 26  1  0  0  0  0
 28 15  1  4  0  0  0
 28 24  2  0  0  0  0
 29 16  2  0  0  0  0
 30 22  1  0  0  0  0
 31 23  1  0  0  0  0
 32 24  1  0  0  0  0
 33 25  2  0  0  0  0
 34 27  2  0  0  0  0
 35  3  1  0  0  0  0
 35 29  1  0  0  0  0
 36 19  1  0  0  0  0
 36 25  1  0  0  0  0
 37 21  1  0  0  0  0
 37 27  1  0  0  0  0
 38  5  1  0  0  0  0
 39  6  1  0  0  0  0
 40 10  1  0  0  0  0
 41 11  1  0  0  0  0
 42 12  1  0  0  0  0
 43 14  1  0  0  0  0
 44 15  1  0  0  0  0
 45 16  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0011274

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(CC1CC(=O)OC(C)\C([H])=C([H])\C(O)\C(C)=C([H])/CC2=C(C(O)=CC=C2)C(=O)O1)=C([H])N=C(O)C(\[H])=C(\[H])/C(/[H])=N\OC

> <INCHI_IDENTIFIER>
InChI=1S/C27H32N2O8/c1-18-11-13-20-7-4-9-23(31)26(20)27(34)37-21(17-25(33)36-19(2)12-14-22(18)30)8-5-15-28-24(32)10-6-16-29-35-3/h4-7,9-12,14-16,19,21-22,30-31H,8,13,17H2,1-3H3,(H,28,32)/b10-6-,14-12+,15-5+,18-11-,29-16-

> <INCHI_KEY>
JYHIHHYYXXKTTJ-JSFHDESQSA-N

> <FORMULA>
C27H32N2O8

> <MOLECULAR_WEIGHT>
512.559

> <EXACT_MASS>
512.215865998

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
54.69466645320248

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,4Z)-N-[(1E)-3-(10,17-dihydroxy-7,11-dimethyl-1,5-dioxo-3,4,5,7,10,13-hexahydro-1H-2,6-benzodioxacyclopentadecin-3-yl)prop-1-en-1-yl]-4-(methoxyimino)but-2-enimidic acid

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
1.5195646541583956

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.635705911447126

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.7228480875464172

> <JCHEM_PKA_STRONGEST_BASIC>
11.203692227693567

> <JCHEM_POLAR_SURFACE_AREA>
147.23999999999998

> <JCHEM_REFRACTIVITY>
140.6039

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4Z)-N-[(1E)-3-(10,17-dihydroxy-7,11-dimethyl-1,5-dioxo-4,7,10,13-tetrahydro-3H-2,6-benzodioxacyclopentadecin-3-yl)prop-1-en-1-yl]-4-(methoxyimino)but-2-enimidic acid

> <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       6.297   1.328   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.680  -3.228   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.734 -16.935   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.099  -3.286   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.522  -9.152   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.073 -14.848   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.106  -2.327   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.089  -8.588   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.129  -4.809   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.845 -13.325   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.064  -0.266   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.043  -3.623   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.810  -1.785   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.814  -2.100   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.750 -10.675   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.868 -15.808   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.066  -6.106   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.587  -0.038   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.476  -4.187   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.539  -2.891   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.861  -7.065   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.274  -1.416   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.562  -5.373   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.412 -12.762   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.499  -6.669   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.767  -4.414   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.200  -4.978   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       9.183 -11.239   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      10.096 -17.331   0.000  0.00  0.00           N+0
HETATM   30  O   UNK     0       5.210  -2.529   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.790  -6.896   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       8.207 -13.721   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       8.727  -8.192   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.405  -4.019   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      11.529 -17.894   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       9.704  -5.710   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       4.428  -6.501   0.000  0.00  0.00           O+0
HETATM   38  H   UNK     0       7.294  -7.629   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      12.506 -15.412   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      12.050 -12.366   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.984   0.832   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.838  -4.583   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       9.040  -1.168   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.546 -11.634   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       8.435 -15.244   0.000  0.00  0.00           H+0
CONECT    1   18                                                            
CONECT    2   19                                                            
CONECT    3   35                                                            
CONECT    4    7    9                                                       
CONECT    5    8   15   38                                                  
CONECT    6   10   16   39                                                  
CONECT    7    4   20                                                       
CONECT    8    5   21                                                       
CONECT    9    4   23                                                       
CONECT   10    6   24   40                                                  
CONECT   11   13   18   41                                                  
CONECT   12   14   19   42                                                  
CONECT   13   11   20                                                       
CONECT   14   12   22   43                                                  
CONECT   15    5   28   44                                                  
CONECT   16    6   29   45                                                  
CONECT   17   21   25                                                       
CONECT   18    1   11   22                                                  
CONECT   19    2   12   36                                                  
CONECT   20    7   13   26                                                  
CONECT   21    8   17   37                                                  
CONECT   22   14   18   30                                                  
CONECT   23    9   26   31                                                  
CONECT   24   10   28   32                                                  
CONECT   25   17   33   36                                                  
CONECT   26   20   23   27                                                  
CONECT   27   26   34   37                                                  
CONECT   28   15   24                                                       
CONECT   29   16   35                                                       
CONECT   30   22                                                            
CONECT   31   23                                                            
CONECT   32   24                                                            
CONECT   33   25                                                            
CONECT   34   27                                                            
CONECT   35    3   29                                                       
CONECT   36   19   25                                                       
CONECT   37   21   27                                                       
CONECT   38    5                                                            
CONECT   39    6                                                            
CONECT   40   10                                                            
CONECT   41   11                                                            
CONECT   42   12                                                            
CONECT   43   14                                                            
CONECT   44   15                                                            
CONECT   45   16                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   92    0
END

Synonyms

Not Available

Molecular Formula

C₂₇H₃₂N₂O₈

Average Mass

512.559

Monoisotopic Mass

512.215865998

IUPAC Name

(2Z,4Z)-N-[(1E)-3-(10,17-dihydroxy-7,11-dimethyl-1,5-dioxo-3,4,5,7,10,13-hexahydro-1H-2,6-benzodioxacyclopentadecin-3-yl)prop-1-en-1-yl]-4-(methoxyimino)but-2-enimidic acid

Traditional Name

(2Z,4Z)-N-[(1E)-3-(10,17-dihydroxy-7,11-dimethyl-1,5-dioxo-4,7,10,13-tetrahydro-3H-2,6-benzodioxacyclopentadecin-3-yl)prop-1-en-1-yl]-4-(methoxyimino)but-2-enimidic acid

CAS Registry Number

Not Available

SMILES

[H]C(CC1CC(=O)OC(C)\C([H])=C([H])\C(O)\C(C)=C([H])/CC2=C(C(O)=CC=C2)C(=O)O1)=C([H])N=C(O)C(\[H])=C(\[H])/C(/[H])=N\OC

InChI Identifier

InChI=1S/C27H32N2O8/c1-18-11-13-20-7-4-9-23(31)26(20)27(34)37-21(17-25(33)36-19(2)12-14-22(18)30)8-5-15-28-24(32)10-6-16-29-35-3/h4-7,9-12,14-16,19,21-22,30-31H,8,13,17H2,1-3H3,(H,28,32)/b10-6-,14-12+,15-5+,18-11-,29-16-

InChI Key

JYHIHHYYXXKTTJ-JSFHDESQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
N-acyl-amine
Benzenoid
Vinylogous acid
Carboxamide group
Carboxylic acid ester
Lactone
Oxime ether
Secondary alcohol
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Alcohol
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
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	0.0042 g/L	ALOGPS
logP	3.38	ALOGPS
logP	1.52	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	-0.72	ChemAxon
pKa (Strongest Basic)	11.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	147.24 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	140.6 m³·mol⁻¹	ChemAxon
Polarizability	54.69 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human feces; Human	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

C00028483

Chemspider ID

8025002

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10505925

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 YM-75518 (MMDBc0011274)

MOL for #<Metabolite:0x00007fecda6771f8>

3D MOL for #<Metabolite:0x00007fecda6771f8>

3D SDF for #<Metabolite:0x00007fecda6771f8>

3D-SDF for #<Metabolite:0x00007fecda6771f8>

PDB for #<Metabolite:0x00007fecda6771f8>

3D PDB for #<Metabolite:0x00007fecda6771f8>

SMILES for #<Metabolite:0x00007fecda6771f8>

INCHI for #<Metabolite:0x00007fecda6771f8>

Structure for #<Metabolite:0x00007fecda6771f8>

3D Structure for #<Metabolite:0x00007fecda6771f8>