MiMeDB: Showing metabocard for WIN 67689 (MMDBc0016607)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 07:13:17 UTC

Update Date

2022-08-31 06:41:19 UTC

Metabolite ID

MMDBc0016607

Metabolite Identification

Common Name

WIN 67689

Description

Win-67689 belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on Win-67689.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152109132D          

 64 68  0  0  1  0            999 V2000
   11.0857   -8.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5769  -10.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1664   -0.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0350   -9.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856   -8.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0192   -7.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9380   -4.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332   -7.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996   -7.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9545   -3.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6749   -9.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  6  2  0  0  0  0
  9  6  1  0  0  0  0
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 11  8  1  0  0  0  0
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 23  1  1  0  0  0  0
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 59  5  1  0  0  0  0
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 30 60  1  6  0  0  0
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 36 62  1  6  0  0  0
 37 63  1  6  0  0  0
 64 38  1  0  0  0  0
M  END


  Mrv1652305152109132D          

 64 68  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
MMDBc0016607

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(O)(C1=CC=C(OC)C(CC=C(C)C)=C1)[C@]1([H])N=C(O)CN=C(O)[C@@]([H])(N=C(O)CN=C(O)[C@]2([H])CCCN2C(=O)[C@]([H])(CC2=CNC3=CC=CC=C23)N=C(O)CN=C1O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C42H54N8O9/c1-23(2)12-13-25-17-26(14-15-32(25)59-5)38(54)37-41(57)46-20-33(51)47-30(18-27-19-43-29-10-7-6-9-28(27)29)42(58)50-16-8-11-31(50)39(55)44-21-34(52)48-36(24(3)4)40(56)45-22-35(53)49-37/h6-7,9-10,12,14-15,17,19,24,30-31,36-38,43,54H,8,11,13,16,18,20-22H2,1-5H3,(H,44,55)(H,45,56)(H,46,57)(H,47,51)(H,48,52)(H,49,53)/t30-,31-,36-,37-,38?/m0/s1

> <INCHI_KEY>
AKYTXQMNKDSGBV-FLCVPYSCSA-N

> <FORMULA>
C42H54N8O9

> <MOLECULAR_WEIGHT>
814.941

> <EXACT_MASS>
814.401375351

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
85.73229578186283

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S,12S,18S,23aS)-1,4,7,10,13,16-hexahydroxy-12-{hydroxy[4-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]methyl}-18-[(1H-indol-3-yl)methyl]-6-(propan-2-yl)-3H,6H,9H,12H,15H,18H,19H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
4.042713829309538

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.4637820341881693

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.189722182733898

> <JCHEM_PKA_STRONGEST_BASIC>
2.9990368092812867

> <JCHEM_POLAR_SURFACE_AREA>
261.0999999999999

> <JCHEM_REFRACTIVITY>
219.65300000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6S,12S,18S,23aS)-1,4,7,10,13,16-hexahydroxy-12-{hydroxy[4-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]methyl}-18-(1H-indol-3-ylmethyl)-6-isopropyl-3H,6H,9H,12H,15H,18H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      20.693 -16.465   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.743 -18.957   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.736  -1.135   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.377  -1.507   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.865 -17.861   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.467 -15.194   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.036 -14.624   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.618  -8.411   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.675 -14.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.186 -13.100   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.648  -6.871   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.060 -16.888   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.815 -15.368   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.498 -13.723   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.743 -15.243   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.639  -8.871   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.132 -13.299   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.974 -11.631   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.615 -10.229   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.339 -12.245   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.750  -3.424   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.075  -6.838   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.499 -17.437   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.949  -2.083   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.376 -14.820   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.693 -12.751   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.438 -11.531   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.454 -12.716   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.023 -12.146   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.829 -10.350   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.122  -6.425   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.182 -15.792   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.835 -11.917   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.248  -3.067   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.090  -8.378   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.735  -3.608   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.009 -10.682   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.448 -11.230   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.777  -5.030   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.948  -4.557   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.815 -11.654   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.147  -8.969   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       1.123 -10.609   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0       7.311  -4.900   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0      12.734  -6.082   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0      10.375 -11.106   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0       7.366 -10.450   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0      10.307  -4.185   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0      12.764  -9.161   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0       6.002  -7.688   0.000  0.00  0.00           N+0
HETATM   51  O   UNK     0       6.798 -13.056   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       9.688  -1.591   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      15.432  -9.135   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      15.642 -10.258   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       4.897  -3.767   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      14.376  -3.980   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      12.059 -13.174   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       3.655  -9.349   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      15.426 -17.312   0.000  0.00  0.00           O+0
HETATM   60  H   UNK     0       6.511 -11.731   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.115  -5.260   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0      10.521  -2.660   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0      14.203  -9.710   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0      13.254 -12.202   0.000  0.00  0.00           H+0
CONECT    1   23                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4   24                                                            
CONECT    5   59                                                            
CONECT    6    7    9                                                       
CONECT    7    6   10                                                       
CONECT    8   11   16                                                       
CONECT    9    6   28                                                       
CONECT   10    7   29                                                       
CONECT   11    8   31                                                       
CONECT   12   13   23                                                       
CONECT   13   12   25                                                       
CONECT   14   15   26                                                       
CONECT   15   14   32                                                       
CONECT   16    8   50                                                       
CONECT   17   25   26                                                       
CONECT   18   27   30                                                       
CONECT   19   27   43                                                       
CONECT   20   33   46                                                       
CONECT   21   34   44                                                       
CONECT   22   35   45                                                       
CONECT   23    1    2   12                                                  
CONECT   24    3    4   36                                                  
CONECT   25   13   17   32                                                  
CONECT   26   14   17   38                                                  
CONECT   27   18   19   28                                                  
CONECT   28    9   27   29                                                  
CONECT   29   10   28   43                                                  
CONECT   30   18   42   47   60                                             
CONECT   31   11   39   50   61                                             
CONECT   32   15   25   59                                                  
CONECT   33   20   47   51                                                  
CONECT   34   21   48   52                                                  
CONECT   35   22   49   53                                                  
CONECT   36   24   40   48   62                                             
CONECT   37   38   41   49   63                                             
CONECT   38   26   37   54   64                                             
CONECT   39   31   44   55                                                  
CONECT   40   36   45   56                                                  
CONECT   41   37   46   57                                                  
CONECT   42   30   50   58                                                  
CONECT   43   19   29                                                       
CONECT   44   21   39                                                       
CONECT   45   22   40                                                       
CONECT   46   20   41                                                       
CONECT   47   30   33                                                       
CONECT   48   34   36                                                       
CONECT   49   35   37                                                       
CONECT   50   16   31   42                                                  
CONECT   51   33                                                            
CONECT   52   34                                                            
CONECT   53   35                                                            
CONECT   54   38                                                            
CONECT   55   39                                                            
CONECT   56   40                                                            
CONECT   57   41                                                            
CONECT   58   42                                                            
CONECT   59    5   32                                                       
CONECT   60   30                                                            
CONECT   61   31                                                            
CONECT   62   36                                                            
CONECT   63   37                                                            
CONECT   64   38                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  136    0
END

Synonyms

Not Available

Molecular Formula

C₄₂H₅₄N₈O₉

Average Mass

814.941

Monoisotopic Mass

814.401375351

IUPAC Name

(6S,12S,18S,23aS)-1,4,7,10,13,16-hexahydroxy-12-{hydroxy[4-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]methyl}-18-[(1H-indol-3-yl)methyl]-6-(propan-2-yl)-3H,6H,9H,12H,15H,18H,19H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one

Traditional Name

(6S,12S,18S,23aS)-1,4,7,10,13,16-hexahydroxy-12-{hydroxy[4-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]methyl}-18-(1H-indol-3-ylmethyl)-6-isopropyl-3H,6H,9H,12H,15H,18H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one

CAS Registry Number

Not Available

SMILES

[H]C(O)(C1=CC=C(OC)C(CC=C(C)C)=C1)[C@]1([H])N=C(O)CN=C(O)[C@@]([H])(N=C(O)CN=C(O)[C@]2([H])CCCN2C(=O)[C@]([H])(CC2=CNC3=CC=CC=C23)N=C(O)CN=C1O)C(C)C

InChI Identifier

InChI=1S/C42H54N8O9/c1-23(2)12-13-25-17-26(14-15-32(25)59-5)38(54)37-41(57)46-20-33(51)47-30(18-27-19-43-29-10-7-6-9-28(27)29)42(58)50-16-8-11-31(50)39(55)44-21-34(52)48-36(24(3)4)40(56)45-22-35(53)49-37/h6-7,9-10,12,14-15,17,19,24,30-31,36-38,43,54H,8,11,13,16,18,20-22H2,1-5H3,(H,44,55)(H,45,56)(H,46,57)(H,47,51)(H,48,52)(H,49,53)/t30-,31-,36-,37-,38?/m0/s1

InChI Key

AKYTXQMNKDSGBV-FLCVPYSCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Tertiary carboxylic acid amide
Pyrrole
Pyrrolidine
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Lactam
Ether
Organoheterocyclic compound
Azacycle
Organic nitrogen compound
Aromatic alcohol
Alcohol
Organonitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
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	0.022 g/L	ALOGPS
logP	2.74	ALOGPS
logP	4.04	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	1.19	ChemAxon
pKa (Strongest Basic)	3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	261.1 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	219.65 m³·mol⁻¹	ChemAxon
Polarizability	85.73 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	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

8231782

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10056224

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 WIN 67689 (MMDBc0016607)

MOL for #<Metabolite:0x00007fecd3b04a10>

3D MOL for #<Metabolite:0x00007fecd3b04a10>

3D SDF for #<Metabolite:0x00007fecd3b04a10>

3D-SDF for #<Metabolite:0x00007fecd3b04a10>

PDB for #<Metabolite:0x00007fecd3b04a10>

3D PDB for #<Metabolite:0x00007fecd3b04a10>

SMILES for #<Metabolite:0x00007fecd3b04a10>

INCHI for #<Metabolite:0x00007fecd3b04a10>

Structure for #<Metabolite:0x00007fecd3b04a10>

3D Structure for #<Metabolite:0x00007fecd3b04a10>