Tulathromycin

Basic Info

FADB-China IDC0523
Substance NameTulathromycin
Substance Chinese Name泰拉霉素
Molecular NameTulathromycin
Molecular Chinese Name泰拉霉素
2D StructureNo image
CAS Number217500-96-4
PubChem CID9832301
FormulaC41H79N3O12
IUPAC Name(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-5-(propylaminomethyl)oxan-2-yl]oxy-3,5,8,10,12,14-hexamethyl-1-oxa-6-azacyclopentadecan-15-one
InChI KeyGUARTUJKFNAVIK-QPTWMBCESA-N
InChIInChI=1S/C41H79N3O12/c1-15-17-42-22-41(50)28(8)53-31(20-39(41,10)51-14)55-33-25(5)35(56-37-32(45)29(44(12)13)18-24(4)52-37)38(9,48)19-23(3)21-43-27(7)34(46)40(11,49)30(16-2)54-36(47)26(33)6/h23-35,37,42-43,45-46,48-50H,15-22H2,1-14H3/t23-,24-,25+,26-,27-,28+,29+,30-,31+,32-,33+,34-,35-,37+,38-,39-,40-,41+/m1/s1
Canonical SMILES

CCCNCC1(C(OC(CC1(C)OC)OC2C(C(C(CC(CNC(C(C(C(OC(=O)C2C)CC)(C)O)O)C)C)(C)O)OC3C(C(CC(O3)C)N(C)C)O)C)C)O

Isomeric SMILES

CCCNC[C@@]1([C@@H](O[C@H](C[C@@]1(C)OC)O[C@H]2[C@@H]([C@H]([C@](C[C@H](CN[C@@H]([C@H]([C@]([C@H](OC(=O)[C@@H]2C)CC)(C)O)O)C)C)(C)O)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)C)C)O

CFM-ID 3.0URL Link
Related linksPlanting/breeding
Addition PurposesSterilization, Antiseptic
Molecular Synonyms
        
            Tulathromycin A
        
            Tulathromycin
        
            217500-96-4
        
            Draxxin
        
            897A3KN7AP
        
            CP 472295
        
            Tulathromycin-a
        
            Tulathrmycin A
        
            UNII-897A3KN7AP
        
            Tulathromycin A [USAN]
Data UploaderMinQing Cai
Update DateJul 25, 2019 20:46

Properties

Property NameProperty Value
Molecular Weight806.1
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count15
Rotatable Bond Count11
Complexity1240
Monoisotopic Mass805.566375
Exact Mass805.566375
XLogP3.8
Formal Charge0
Heavy Atom Count56
Defined Atom Stereocenter Count18
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB-0.9918
Human Intestinal AbsorptionHIA-0.7747
Caco-2 PermeabilityCaco2-0.7511
P-glycoprotein SubstrateSubstrate0.9265
P-glycoprotein InhibitorInhibitor0.7321
Non-inhibitor0.8213
Renal Organic Cation TransporterNon-inhibitor0.8779
Distribution
Subcellular localizationLysosome0.7983
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8384
CYP450 2D6 SubstrateNon-substrate0.8682
CYP450 3A4 SubstrateSubstrate0.6097
CYP450 1A2 InhibitorNon-inhibitor0.9537
CYP450 2C9 InhibitorNon-inhibitor0.8994
CYP450 2D6 InhibitorNon-inhibitor0.8934
CYP450 2C19 InhibitorNon-inhibitor0.9172
CYP450 3A4 InhibitorNon-inhibitor0.9486
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9858
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9695
Non-inhibitor0.5891
AMES ToxicityNon AMES toxic0.9024
CarcinogensNon-carcinogens0.9397
Fish ToxicityHigh FHMT0.6586
Tetrahymena Pyriformis ToxicityHigh TPT0.9494
Honey Bee ToxicityLow HBT0.6566
BiodegradationNot ready biodegradable0.9949
Acute Oral ToxicityIII0.6869
Carcinogenicity (Three-class)Non-required0.5899

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.9958LogS
Caco-2 Permeability0.0192LogPapp, cm/s
Rat Acute Toxicity2.5888LD50, mol/kg
Fish Toxicity1.8035pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2842pIGC50, ug/L

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FADB-China ID F0139
Food Image No Pictures
Food Name Animal derived food
Food Chinese Name 动物源性食品
Food Type Processed food
References 食品快速检测方法征集目录

Potential Illegal Additives

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References

TitleDOI/PubMed/ISSN
食品快速检测方法征集目录