Natamycin
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Basic Info
| FADB-China ID | C0097 |
| Substance Name | Preservative |
| Substance Chinese Name | 防腐剂 |
| Molecular Name | Natamycin |
| Molecular Chinese Name | 纳他霉素 |
| 2D Structure | |
| CAS Number | 7681-93-8 |
| PubChem CID | 5284447 |
| Formula | C33H47NO13 |
| IUPAC Name | (1R,3S,5R,7R,8E,12R,14E,16E,18E,20E,22R,24S,25R,26S)-22-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid |
| InChI Key | NCXMLFZGDNKEPB-FFPOYIOWSA-N |
| InChI | InChI=1S/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-24-23(46-24)12-13-26(37)43-18/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41)/b4-3+,7-5+,8-6+,11-9+,13-12+/t18-,19-,20+,21+,22+,23-,24-,25+,27-,28+,29-,30+,32+,33-/m1/s1 |
| Canonical SMILES | CC1CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC3C(O3)C=CC(=O)O1)O)O)O)C(=O)O)OC4C(C(C(C(O4)C)O)N)O |
| Isomeric SMILES | C[C@@H]1C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@@H]3[C@H](O3)/C=C/C(=O)O1)O)O)O)C(=O)O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)C)O)N)O |
| CFM-ID 3.0 | URL Link |
| Related links | Transportation, Processing, Circulation |
| Addition Purposes | Antiseptic |
| Molecular Synonyms |
NATAMYCIN
Pimaricin
7681-93-8
Natamycinum
Natamicina
Natamycine
Natamycin(Pimaricin)
Tennecetin
Delvocid
UNII-8O0C852CPO
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Aug 12, 2019 09:52 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 665.7 |
| Hydrogen Bond Donor Count | 7 |
| Hydrogen Bond Acceptor Count | 14 |
| Rotatable Bond Count | 3 |
| Complexity | 1220 |
| Monoisotopic Mass | 665.30474057 |
| Exact Mass | 665.30474057 |
| XLogP | -1.3 |
| Formal Charge | 0 |
| Heavy Atom Count | 47 |
| Defined Atom Stereocenter Count | 14 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 5 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB- | 0.9789 |
| Human Intestinal Absorption | HIA- | 0.8512 |
| Caco-2 Permeability | Caco2- | 0.6947 |
| P-glycoprotein Substrate | Substrate | 0.5926 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7063 |
| Non-inhibitor | 0.9224 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9629 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5232 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7748 |
| CYP450 2D6 Substrate | Non-substrate | 0.8576 |
| CYP450 3A4 Substrate | Non-substrate | 0.5291 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9046 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9154 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9231 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9025 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8632 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9632 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9940 |
| Non-inhibitor | 0.9406 | |
| AMES Toxicity | Non AMES toxic | 0.6606 |
| Carcinogens | Non-carcinogens | 0.9448 |
| Fish Toxicity | High FHMT | 0.8891 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9885 |
| Honey Bee Toxicity | High HBT | 0.5149 |
| Biodegradation | Not ready biodegradable | 0.9718 |
| Acute Oral Toxicity | III | 0.7892 |
| Carcinogenicity (Three-class) | Non-required | 0.4849 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.1478 | LogS |
| Caco-2 Permeability | -0.3185 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.4181 | LD50, mol/kg |
| Fish Toxicity | 1.3083 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4930 | pIGC50, ug/L |
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