Epitetracycline hydrochloride

Basic Info

FADB-China IDC0338
Substance NameTetracycline
Substance Chinese Name四环素类药物
Molecular NameEpitetracycline hydrochloride
Molecular Chinese Name差向四环素
2D StructureNo image
CAS Number23313-80-6
PubChem CID54686189
FormulaC22H25ClN2O8
IUPAC Name(4R,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydrochloride
InChI KeyYCIHPQHVWDULOY-DXDJYCPMSA-N
InChIInChI=1S/C22H24N2O8.ClH/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28;/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30);1H/t9-,10-,15+,21+,22-;/m0./s1
Canonical SMILES

CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.Cl

Isomeric SMILES

C[C@@]1([C@H]2C[C@H]3[C@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.Cl

CFM-ID 3.0URL Link
Related linksDining
Addition PurposesSterilization, Antiseptic
Molecular Synonyms
        
            4-Epitetracycline hydrochloride
        
            Epitetracycline hydrochloride
        
            23313-80-6
        
            4-epi-Tetracycline hydrochloride
        
            Quatrimycin hydrochloride
        
            Epitetracycline HCl
        
            UNII-I7C3EDL2YG
        
            I7C3EDL2YG
        
            Epitetracycline hydrochloride [USP]
        
            (4R,4aS,5aS,6S,12aS)-4-(Dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-2-naphthacenecarboxamide monohydrochloride
Data UploaderShuyu Ouyang
Update DateAug 12, 2019 10:44

Properties

Property NameProperty Value
Molecular Weight480.9
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count9
Rotatable Bond Count2
Complexity971
Monoisotopic Mass480.1299435
Exact Mass480.1299435
Formal Charge0
Heavy Atom Count33
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count2

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB-0.9781
Human Intestinal AbsorptionHIA+0.9329
Caco-2 PermeabilityCaco2+0.6845
P-glycoprotein SubstrateSubstrate0.7573
P-glycoprotein InhibitorNon-inhibitor0.8394
Non-inhibitor0.7148
Renal Organic Cation TransporterNon-inhibitor0.9428
Distribution
Subcellular localizationMitochondria0.6334
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7459
CYP450 2D6 SubstrateNon-substrate0.8940
CYP450 3A4 SubstrateSubstrate0.7000
CYP450 1A2 InhibitorNon-inhibitor0.9002
CYP450 2C9 InhibitorNon-inhibitor0.9073
CYP450 2D6 InhibitorNon-inhibitor0.9208
CYP450 2C19 InhibitorNon-inhibitor0.8973
CYP450 3A4 InhibitorNon-inhibitor0.7953
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7053
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9966
Non-inhibitor0.6907
AMES ToxicityNon AMES toxic0.9014
CarcinogensNon-carcinogens0.9124
Fish ToxicityHigh FHMT0.9872
Tetrahymena Pyriformis ToxicityHigh TPT0.9783
Honey Bee ToxicityLow HBT0.6433
BiodegradationNot ready biodegradable0.9971
Acute Oral ToxicityIII0.6845
Carcinogenicity (Three-class)Non-required0.6859

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.0193LogS
Caco-2 Permeability0.8215LogPapp, cm/s
Rat Acute Toxicity2.4713LD50, mol/kg
Fish Toxicity0.6978pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6554pIGC50, ug/L

Related Foods

FADB-China ID F0088
Food Image No Pictures
Food Name Raw aquatic products
Food Chinese Name 生食水产品
Food Type Non-processed food
References List of non-edible substances that may be illegally added in food (fourth batch)

References

TitleDOI/PubMed/ISSN
List of non-edible substances that may be illegally added in food (fourth batch)