Vancomycin
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Basic Info
| FADB-China ID | C0213 |
| Substance Name | Antibiotic residue |
| Substance Chinese Name | 抗生素残渣 |
| Molecular Name | Vancomycin |
| Molecular Chinese Name | 万古霉素 |
| 2D Structure | |
| CAS Number | 1404-90-6 |
| PubChem CID | 14969 |
| Formula | C66H75Cl2N9O24 |
| IUPAC Name | (1S,2R,18R,19R,22S,25R,28R,40S)-48-[(2S,3R,4S,5S,6R)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid |
| InChI Key | MYPYJXKWCTUITO-LYRMYLQWSA-N |
| InChI | InChI=1S/C66H75Cl2N9O24/c1-23(2)12-34(71-5)58(88)76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53(85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)68)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92/h6-11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95)/t24-,34+,35-,42+,44-,46+,47+,48-,49+,50-,51+,52+,53+,54-,56+,57+,65-,66-/m0/s1 |
| Canonical SMILES | CC1C(C(CC(O1)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)C(C(C(=O)NC(C(=O)NC5C(=O)NC7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9O)O)C(NC(=O)C(C(C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)CO)O)O)(C)N)O |
| Isomeric SMILES | C[C@H]1[C@H]([C@@](C[C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9O)O)[C@H](NC(=O)[C@H]([C@@H](C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)CO)O)O)(C)N)O |
| CFM-ID 3.0 | URL Link |
| Related links | Planting/breeding |
| Addition Purposes | Anti-infective |
| Molecular Synonyms |
VANCOMYCIN
Vancocin
Vancoled
Vancomycinum
Vancomicina
Vancomycine
1404-90-6
Vancomycin HCL
Vancomycinum [INN-Latin]
Vancomycine [INN-French]
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 1449.2 |
| Hydrogen Bond Donor Count | 19 |
| Hydrogen Bond Acceptor Count | 26 |
| Rotatable Bond Count | 13 |
| Complexity | 2960 |
| Monoisotopic Mass | 1447.4301997 |
| Exact Mass | 1447.4301997 |
| XLogP | -2.6 |
| Formal Charge | 0 |
| Heavy Atom Count | 101 |
| Defined Atom Stereocenter Count | 18 |
| Undefined Atom Stereocenter Count | 0 |
| 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- | 0.9910 |
| Human Intestinal Absorption | HIA- | 0.7876 |
| Caco-2 Permeability | Caco2- | 0.7094 |
| P-glycoprotein Substrate | Substrate | 0.8562 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8781 |
| Non-inhibitor | 0.9636 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9503 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5110 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8535 |
| CYP450 2D6 Substrate | Non-substrate | 0.8323 |
| CYP450 3A4 Substrate | Substrate | 0.6686 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9046 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9071 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9231 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9026 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8309 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7268 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9987 |
| Non-inhibitor | 0.8098 | |
| AMES Toxicity | Non AMES toxic | 0.5927 |
| Carcinogens | Non-carcinogens | 0.8826 |
| Fish Toxicity | High FHMT | 0.9099 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9932 |
| Honey Bee Toxicity | Low HBT | 0.7402 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | III | 0.6193 |
| Carcinogenicity (Three-class) | Non-required | 0.4997 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.4440 | LogS |
| Caco-2 Permeability | 0.0397 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.5856 | LD50, mol/kg |
| Fish Toxicity | 1.2076 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6265 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0077 |
| Food Image |  |
| Food Name | Pork |
| Food Chinese Name | 猪肉 |
| Food Type | Processed food |
| References | List of non-edible substances that may be illegally added in food (fourth batch) |
Potential Illegal Additives
| ID | Structure | Name | Source | PubChem Link |
|---|---|---|---|---|
Balhimycin |
DrugBank |
Link |
||
4-Epi-Vancosaminyl Derivative of Vancomycin |
DrugBank |
Link |
||
Nuvocid |
DrugBank, National Health Commission of the People's Republic of China |
Link |
||
Desvancosaminyl Vancomycin |
DrugBank |
Link |
||
Oritavancin |
DrugBank, National Health Commission of the People's Republic of China |
Link |
||
Deglucobalhimycin |
DrugBank |
Link |
||
Telavancin |
DrugBank |
Link |
||
Telavancin |
National Health Commission of the People's Republic of China |
Link |
||
Teicoplanin |
FRCD |
Link |
||
Dalbavancin |
DrugBank, National Health Commission of the People's Republic of China |
Link |