SUCROSE ACETATE ISOBUTYRATE
Relevant Data
Food Additives Approved by European Union:
General Information
| Synonyms: | SAIB |
| Chemical Names: | SUCROSE DIACETATE HEXAISOBUTYRATE (APPROXIMATE) |
| CAS number: | 34482-63-8 |
| INS: | 444 |
| Functional Class: |
Food Additives ADJUVANT CLOUDING_AGENT EMULSIFYING_SALT |
From apps.who.int
Evaluations
| Evaluation year: | 1996 |
| ADI: | 0-20 mg/kg bw |
| Meeting: | 46 |
| Specs Code: | R |
| Report: | TRS 868-JECFA 46/43 |
| Tox Monograph: | FAS 32-JECFA 41/223 |
| Specification: | COMPENDIUM ADDENDUM 11/FNP 52 Add. 11/89 (METALS LIMITS) (2003). R; FAO JECFA Monographs 1 vol.3/453 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 22817677 |
| IUPAC Name | [(2S,3S,4R,5R)-2-(acetyloxymethyl)-4-hydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] 2-methylpropanoate |
| InChI | InChI=1S/C18H30O13/c1-7(2)16(26)29-15-12(23)10(5-20)30-18(15,6-27-8(3)21)31-17-14(25)13(24)11(22)9(4-19)28-17/h7,9-15,17,19-20,22-25H,4-6H2,1-3H3/t9-,10-,11-,12-,13+,14-,15+,17-,18+/m1/s1 |
| InChI Key | SOFLHPFCJKLSJL-BUDFFRDRSA-N |
| Canonical SMILES | CC(C)C(=O)OC1C(C(OC1(COC(=O)C)OC2C(C(C(C(O2)CO)O)O)O)CO)O |
| Molecular Formula | C18H30O13 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 454.425 |
| Hydrogen Bond Donor Count | 6 |
| Hydrogen Bond Acceptor Count | 13 |
| Rotatable Bond Count | 10 |
| Complexity | 628.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 4 P A A A A A A A A A A A A A A A A A A A A S A A A A A k A A A A A A A A A A A A A A A A G g A A C A A A D R S w g A M C C A A A B g A I A A C Q C A A A A A A A A A A A A A E A A A A R E A I A A A A i Q A A F A A A H A A H A Y A w A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 202.0 |
| Monoisotopic Mass | 454.169 |
| Exact Mass | 454.169 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 31 |
| Defined Atom Stereocenter Count | 9 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB- | 0.7536 |
| Human Intestinal Absorption | HIA- | 0.7989 |
| Caco-2 Permeability | Caco2- | 0.8562 |
| P-glycoprotein Substrate | Substrate | 0.5903 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7048 |
| Non-inhibitor | 0.8385 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8648 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8552 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8369 |
| CYP450 2D6 Substrate | Non-substrate | 0.8589 |
| CYP450 3A4 Substrate | Non-substrate | 0.5166 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9330 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9213 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9451 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9235 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9655 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9623 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9877 |
| Non-inhibitor | 0.8876 | |
| AMES Toxicity | Non AMES toxic | 0.6969 |
| Carcinogens | Non-carcinogens | 0.9362 |
| Fish Toxicity | High FHMT | 0.8711 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9311 |
| Honey Bee Toxicity | High HBT | 0.7256 |
| Biodegradation | Not ready biodegradable | 0.8841 |
| Acute Oral Toxicity | III | 0.5591 |
| Carcinogenicity (Three-class) | Non-required | 0.7188 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.7575 | LogS |
| Caco-2 Permeability | -0.4582 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2757 | LD50, mol/kg |
| Fish Toxicity | 1.9311 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0513 | pIGC50, ug/L |
From admetSAR