NP-MRD: Showing NP-Card for doramectin (NP0245229)

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Record Information

Version

2.0

Created at

2022-09-07 06:14:14 UTC

Updated at

2022-09-07 06:14:14 UTC

NP-MRD ID

NP0245229

Secondary Accession Numbers

None

Natural Product Identification

Common Name

doramectin

Description

Doramectin, also known as dectomax, 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. doramectin is found in Streptomyces avermitilis. doramectin was first documented in 2022 (PMID: 36012413). Based on a literature review a small amount of articles have been published on Doramectin (PMID: 35934911) (PMID: 35789787) (PMID: 35625295) (PMID: 35431078).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072208142D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309072208142D          

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M  END
> <DATABASE_ID>
NP0245229

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1C[C@H](OC2[C@H](C)O[C@H](C[C@@H]2OC)OC2[C@@H](C)\C=C\C=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O[C@H]5C[C@@H](C\C=C2/C)O[C@@]2(C5)O[C@H](C5CCCCC5)[C@@H](C)C=C2)[C@]34O)O[C@@H](C)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C50H74O14/c1-27-13-12-16-34-26-57-47-42(51)30(4)21-37(50(34,47)54)48(53)60-36-22-35(63-49(25-36)20-19-29(3)45(64-49)33-14-10-9-11-15-33)18-17-28(2)44(27)61-41-24-39(56-8)46(32(6)59-41)62-40-23-38(55-7)43(52)31(5)58-40/h12-13,16-17,19-21,27,29,31-33,35-47,51-52,54H,9-11,14-15,18,22-26H2,1-8H3/b13-12+,28-17+,34-16+/t27-,29-,31-,32-,35+,36-,37-,38-,39-,40-,41-,42+,43-,44?,45-,46?,47+,49+,50+/m0/s1

> <INCHI_KEY>
QLFZZSKTJWDQOS-NJPOTTGESA-N

> <FORMULA>
C50H74O14

> <MOLECULAR_WEIGHT>
899.128

> <EXACT_MASS>
898.507857063

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
96.83978875065425

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2S,4'S,5S,6R,8'R,10'E,13'S,14'E,20'R,21'R,24'S)-6-cyclohexyl-21',24'-dihydroxy-12'-{[(2R,4S,6S)-5-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-5,11',13',22'-tetramethyl-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one

> <JCHEM_LOGP>
6.273844352333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.169097735979488

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.467904935832085

> <JCHEM_PKA_STRONGEST_BASIC>
-3.449075134180017

> <JCHEM_POLAR_SURFACE_AREA>
170.05999999999997

> <JCHEM_REFRACTIVITY>
238.57960000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2S,4'S,5S,6R,8'R,10'E,13'S,14'E,20'R,21'R,24'S)-6-cyclohexyl-21',24'-dihydroxy-12'-{[(2R,4S,6S)-5-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-5,11',13',22'-tetramethyl-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       1.907  16.338   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.698  15.384   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.919  13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.350  13.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.571  11.766   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.001  11.196   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.223   9.672   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.653   9.101   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.862  10.055   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.874   7.577   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.305   7.007   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.526   5.483   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.317   4.529   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.538   3.005   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.969   2.435   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.178   3.388   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.387   4.342   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.818   3.772   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.039   2.248   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.469   1.677   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.830   1.294   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.051  -0.230   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.481  -0.801   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.703  -2.325   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.493  -3.278   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.063  -2.708   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.842  -1.184   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.399   1.864   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       8.957   4.912   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       5.329   2.051   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.899   2.622   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.677   4.146   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.689   1.668   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.750   0.129   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.448  -0.693   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.509  -2.231   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.085   0.024   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.217  -0.798   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.024   1.563   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.160   2.547   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.590   3.978   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.038   3.763   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.247   4.716   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.026   6.240   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.235   7.194   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.014   8.718   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.583   9.288   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.259   2.239   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.352   0.701   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       1.362  10.812   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -0.069  11.383   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.278  10.429   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.290  12.907   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -1.720  13.477   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -1.942  15.001   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -0.733  15.955   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -0.954  17.479   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       0.255  18.432   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       1.686  17.862   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -2.384  18.049   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -2.606  19.573   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -3.593  17.096   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -5.024  17.666   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -3.372  15.572   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   53                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   50                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   46                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   29                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   30                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   28   29                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   28                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   21   16                                                       
CONECT   29   16   12                                                       
CONECT   30   14   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   48                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   48                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   48                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45    7   47                                                  
CONECT   47   46                                                            
CONECT   48   42   33   39   49                                             
CONECT   49   48                                                            
CONECT   50    5   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51    3   54                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   64                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   60                                                  
CONECT   58   57   59                                                       
CONECT   59   58                                                            
CONECT   60   57   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   55                                                       
MASTER        0    0    0    0    0    0    0    0   64    0  142    0
END

View in JSmol

Synonyms

Value	Source
25-Cyclohexyl-5-O-demethyl-25-de(1-methylpropyl)avermectin a1a	MeSH
Dectomax	MeSH

Chemical Formula

C₅₀H₇₄O₁₄

Average Mass

899.1280 Da

Monoisotopic Mass

898.50786 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CO[C@H]1C[C@H](OC2[C@H](C)O[C@H](C[C@@H]2OC)OC2[C@@H](C)\C=C\C=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O[C@H]5C[C@@H](C\C=C2/C)O[C@@]2(C5)O[C@H](C5CCCCC5)[C@@H](C)C=C2)[C@]34O)O[C@@H](C)[C@@H]1O

InChI Identifier

InChI=1S/C50H74O14/c1-27-13-12-16-34-26-57-47-42(51)30(4)21-37(50(34,47)54)48(53)60-36-22-35(63-49(25-36)20-19-29(3)45(64-49)33-14-10-9-11-15-33)18-17-28(2)44(27)61-41-24-39(56-8)46(32(6)59-41)62-40-23-38(55-7)43(52)31(5)58-40/h12-13,16-17,19-21,27,29,31-33,35-47,51-52,54H,9-11,14-15,18,22-26H2,1-8H3/b13-12+,28-17+,34-16+/t27-,29-,31-,32-,35+,36-,37-,38-,39-,40-,41-,42+,43-,44?,45-,46?,47+,49+,50+/m0/s1

InChI Key

QLFZZSKTJWDQOS-NJPOTTGESA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces avermitilis	LOTUS Database	35616633

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
Disaccharide
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Pyran
Oxolane
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Lactone
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organic oxygen compound
Alcohol
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

21258022

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Doramectin

METLIN ID

Not Available

PubChem Compound

6436133

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Jakobs N, Yilmaz E, Krucken J: Transgenic Expression of Haemonchus contortus Cytochrome P450 Hco-cyp-13A11 Decreases Susceptibility to Particular but Not All Macrocyclic Lactones in the Model Organism Caenorhabditis elegans. Int J Mol Sci. 2022 Aug 15;23(16):9155. doi: 10.3390/ijms23169155. [PubMed:36012413 ]
Zimmermann DE, Vorster I, Dreyer C, Fowlds W, Penzhorn BL: Successful treatment of babesiosis in a south-western black rhinoceros(Diceros bicornis bicornis). J S Afr Vet Assoc. 2022 Nov;93(2):139-143. doi: 10.36303/JSAVA.478. Epub 2022 Jul 18. [PubMed:35934911 ]
de Souza RB, Guimaraes JR: Effects of Avermectins on the Environment Based on Its Toxicity to Plants and Soil Invertebrates-a Review. Water Air Soil Pollut. 2022;233(7):259. doi: 10.1007/s11270-022-05744-0. Epub 2022 Jun 30. [PubMed:35789787 ]
Folliero V, Dell'Annunziata F, Roscetto E, Cammarota M, De Filippis A, Schiraldi C, Catania MR, Casolaro V, Perrella A, Galdiero M, Franci G: Niclosamide as a Repurposing Drug against Corynebacterium striatum Multidrug-Resistant Infections. Antibiotics (Basel). 2022 May 12;11(5):651. doi: 10.3390/antibiotics11050651. [PubMed:35625295 ]
Canton G, Urtizbiria F, Lloberas MM, Morrell E, Lanusse C, Lifschitz A: Iatrogenic doramectin overdosing causes toxicity in sheep: A case report. Vet Parasitol Reg Stud Reports. 2022 May;30:100722. doi: 10.1016/j.vprsr.2022.100722. Epub 2022 Mar 24. [PubMed:35431078 ]
LOTUS database [Link]

Showing NP-Card for doramectin (NP0245229)

MOL for NP0245229 (doramectin)

3D MOL for NP0245229 (doramectin)

3D SDF for NP0245229 (doramectin)

3D-SDF for NP0245229 (doramectin)

PDB for NP0245229 (doramectin)

3D PDB for NP0245229 (doramectin)

SMILES for NP0245229 (doramectin)

INCHI for NP0245229 (doramectin)

Structure for NP0245229 (doramectin)

3D Structure for NP0245229 (doramectin)