Semduramicin

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

Identification

Generic Name
Semduramicin
DrugBank Accession Number
DB11545
Background

Not Available

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

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

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

Clinical Trials
PhaseStatusPurposeConditionsCount

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