4-Epioxytetracycline
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Basic Info
| FADB-China ID | C0337 |
| Substance Name | Tetracycline |
| Substance Chinese Name | 四环素类药物 |
| Molecular Name | 4-Epioxytetracycline |
| Molecular Chinese Name | 差向土霉素 |
| 2D Structure | |
| CAS Number | None |
| PubChem CID | 122362413 |
| Formula | C22H24N2O9 |
| IUPAC Name | (4R,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide |
| InChI Key | OWFJMIVZYSDULZ-XQTMGWBRSA-N |
| InChI | InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13?,14-,17+,21-,22+/m1/s1 |
| Canonical SMILES | CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O |
| Isomeric SMILES | C[C@@]1([C@H]2[C@@H](C3[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)O |
| CFM-ID 3.0 | URL Link |
| Related links | Dining |
| Addition Purposes | Sterilization, Antiseptic |
| Molecular Synonyms |
4-Epioxytetracycline
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Aug 12, 2019 10:44 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 460.4 |
| Hydrogen Bond Donor Count | 7 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 2 |
| Complexity | 1000 |
| Monoisotopic Mass | 460.14818036 |
| Exact Mass | 460.14818036 |
| XLogP | -1.6 |
| Formal Charge | 0 |
| Heavy Atom Count | 33 |
| Defined Atom Stereocenter Count | 5 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB- | 0.9881 |
| Human Intestinal Absorption | HIA+ | 0.8500 |
| Caco-2 Permeability | Caco2- | 0.8706 |
| P-glycoprotein Substrate | Substrate | 0.6990 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8038 |
| Non-inhibitor | 0.8628 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9562 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7882 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8008 |
| CYP450 2D6 Substrate | Non-substrate | 0.9116 |
| CYP450 3A4 Substrate | Substrate | 0.6551 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9045 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9144 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9293 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9099 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8567 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8086 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9946 |
| Non-inhibitor | 0.7466 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.8632 |
| Fish Toxicity | High FHMT | 0.9608 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9489 |
| Honey Bee Toxicity | Low HBT | 0.6149 |
| Biodegradation | Not ready biodegradable | 0.9941 |
| Acute Oral Toxicity | III | 0.7981 |
| Carcinogenicity (Three-class) | Non-required | 0.7022 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.0711 | LogS |
| Caco-2 Permeability | 0.5625 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.3159 | LD50, mol/kg |
| Fish Toxicity | 0.5953 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5989 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0088 |
| Food Image |  |
| 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) |