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Semduramicin

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

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Identification

Generic Name
Semduramicin
DrugBank Accession Number
DB11545
Background

Not Available

Type
Small Molecule
Groups
Vet approved
Structure
Similar Structures
Weight
Average: 873.087
Monoisotopic: 872.513336367
Chemical Formula
C45H76O16
Synonyms
  • Semduramicin
  • Semduramicina
  • Semduramicine
  • Semduramicinum
External IDs
  • UK-61,689
  • UK-61689
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available
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Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Products

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Product Ingredients
IngredientUNIICASInChI Key
Semduramicin sodium8B50X0IVEC119068-77-8JXRFTGPGWGUBQB-LHOUOPCDSA-M

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbohydrates and carbohydrate conjugates
Direct Parent
C-glycosyl compounds
Alternative Parents
Ketals / Oxanes / Monosaccharides / Tetrahydrofurans / Secondary alcohols / Hemiacetals / Oxacyclic compounds / Monocarboxylic acids and derivatives / Dialkyl ethers / Carboxylic acids
show 3 more
Substituents
Acetal / Alcohol / Aliphatic heteropolycyclic compound / C-glycosyl compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Dialkyl ether / Ether / Hemiacetal
show 10 more
Molecular Framework
Aliphatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
P6VXL377WL
CAS number
113378-31-7
InChI Key
WINSLRIENGBHSH-ASZYJFLUSA-N
InChI
InChI=1S/C45H76O16/c1-22-18-23(2)43(9,50)58-36(22)30-19-31(55-34-13-12-29(52-10)27(6)54-34)40(56-30)42(8)15-14-32(57-42)41(7)16-17-44(61-41)20-28(46)24(3)37(59-44)25(4)38-39(53-11)35(49)26(5)45(51,60-38)21-33(47)48/h22-32,34-40,46,49-51H,12-21H2,1-11H3,(H,47,48)/t22-,23+,24+,25+,26-,27+,28-,29-,30+,31-,32+,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+/m0/s1
IUPAC Name
2-[(2R,3S,4S,5R,6S)-2,4-dihydroxy-6-[(1R)-1-[(2S,5R,7S,8R,9S)-9-hydroxy-2-[(2S,2'R,3'S,5R,5'R)-5'-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]-3'-{[(2S,5S,6R)-5-methoxy-6-methyloxan-2-yl]oxy}-2-methyl-[2,2'-bioxolan]-5-yl]-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl]ethyl]-5-methoxy-3-methyloxan-2-yl]acetic acid
SMILES
[H][C@@]1(C[C@H](O[C@@]2([H])CC[C@H](OC)[C@@H](C)O2)[C@@]([H])(O1)[C@]1(C)CC[C@@]([H])(O1)[C@]1(C)CC[C@]2(C[C@H](O)[C@@H](C)[C@]([H])(O2)[C@@H](C)[C@]2([H])O[C@](O)(CC(O)=O)[C@@H](C)[C@H](O)[C@H]2OC)O1)[C@@]1([H])O[C@](C)(O)[C@H](C)C[C@@H]1C

References

General References
  1. Tynan EJ 3rd, Nelson TH, Davies RA, Wernau WC: The production of semduramicin by direct fermentation. J Antibiot (Tokyo). 1992 May;45(5):813-5. [Article]
  2. Brake J, Cummings TS, Pinedo CR, Bafundo KW: Effects of the ionophore anticoccidial semduramicin on broiler breeders. Poult Sci. 2001 Mar;80(3):260-5. [Article]
  3. Pesti GM, Bakalli RI, Cervantes HM, Bafundo KW: Studies on semduramicin and nutritional responses: 2. methionine levels. Poult Sci. 1999 Aug;78(8):1170-6. [Article]
  4. Schneider RP, Lynch MJ, Ericson JF, Fouda HG: Electrospray ionization mass spectrometry of semduramicin and other polyether ionophores. Anal Chem. 1991 Sep 1;63(17):1789-94. [Article]
  5. Pesti GM, Cervantes H, Bakalli RI, Bafundo KW, Garcia MN: Studies on semduramicin and nutritional responses: 3. Electrolyte balance. Poult Sci. 1999 Nov;78(11):1552-60. [Article]
  6. Varga I, Jagicza A, Sreter T, Hornok S: Potentiation of ionophorous anticoccidials with dihydroquinolines: compatibility of lasalocid and semduramicin with duokvin. Int J Parasitol. 1995 Oct;25(10):1243-5. [Article]
  7. Ricketts AP, Glazer EA, Migaki TT, Olson JA: Anticoccidial efficacy of semduramicin in battery studies with laboratory isolates of coccidia. Poult Sci. 1992 Jan;71(1):98-103. [Article]
  8. McKenzie ME, Conway DP, Logan NB, Wilkins CP, Chappel LR: Anticoccidial efficacy of semduramicin. 1. Evaluation against field isolates by dose titration in battery tests. Poult Sci. 1993 Nov;72(11):2052-7. [Article]
  9. Watanabe H, Satake A, Kido Y, Tsuji A: [Development of monoclonal-based enzyme-linked immunosorbent assay and immunochromatographic assay for lasalocid and semduramicin]. Shokuhin Eiseigaku Zasshi. 2004 Jun;45(3):107-12. [Article]
  10. Pesti GM, Bakalli RI, Cervantes HM, Bafundo KW: The influence of withdrawal time on the performance of broiler chickens fed semduramicin. Poult Sci. 2002 Jul;81(7):939-44. [Article]
KEGG Drug
D05820
ChemSpider
64433
RxNav
1314385
ChEMBL
CHEMBL1207444
ZINC
ZINC000253908023

Clinical Trials

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Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
FormRouteStrength
PowderNot applicable100 kg/100kg
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0289 mg/mLALOGPS
logP2.31ALOGPS
logP4.2Chemaxon
logS-4.5ALOGPS
pKa (Strongest Acidic)3.95Chemaxon
pKa (Strongest Basic)-2.9Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count16Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area210.52 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity216.99 m3·mol-1Chemaxon
Polarizability94.76 Å3Chemaxon
Number of Rings7Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0000000090-5299f0aa9f084d948229
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-05fr-0100010290-b3aaff4bc5ce436cb14d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-05di-0100001890-4d71deda872c4f634f23
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00ba-0000001290-a8804f1686dee3feb25e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00b9-0404100940-d4dc23bf17c6e521f0dd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0520012390-19f93f22c31521eb9f34
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at February 26, 2016 17:42 / Updated at September 28, 2021 21:54