STARCH, FOOD, MODIFIED: STARCH ACETATE
General Information
| Mainterm | STARCH, FOOD, MODIFIED: STARCH ACETATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 9045-28-7 |
| Regnum |
175.105 172.892 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 24832118 |
| IUPAC Name | [2-[2-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-6-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-3-yl] acetate |
| InChI | InChI=1S/C29H50O21/c1-9-15(34)16(35)24(13(7-32)44-9)49-28-20(39)18(37)25(50-29-26(45-10(2)33)21(40)23(42-4)12(6-31)47-29)14(48-28)8-43-27-19(38)17(36)22(41-3)11(5-30)46-27/h9,11-32,34-40H,5-8H2,1-4H3 |
| InChI Key | MKRNVBXERAPZOP-UHFFFAOYSA-N |
| Canonical SMILES | CC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)OC)O)O)OC4C(C(C(C(O4)CO)OC)O)OC(=O)C)O)O)O)O |
| Molecular Formula | C29H50O21 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 734.698 |
| Hydrogen Bond Donor Count | 10 |
| Hydrogen Bond Acceptor Count | 21 |
| Rotatable Bond Count | 14 |
| Complexity | 1060.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 4 P g 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 k S J E g A A A A A A A A A A A A G g A A C A A A C B 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 A 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 4 C 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 | 312.0 |
| Monoisotopic Mass | 734.284 |
| Exact Mass | 734.284 |
| XLogP3 | None |
| XLogP3-AA | -7.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 50 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 20 |
| 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- | 0.6950 |
| Human Intestinal Absorption | HIA- | 0.8680 |
| Caco-2 Permeability | Caco2- | 0.6889 |
| P-glycoprotein Substrate | Substrate | 0.5557 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6009 |
| Non-inhibitor | 0.6039 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8209 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7949 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8264 |
| CYP450 2D6 Substrate | Non-substrate | 0.8792 |
| CYP450 3A4 Substrate | Substrate | 0.5258 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9496 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9216 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9296 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9011 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9470 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8690 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9713 |
| Non-inhibitor | 0.8186 | |
| AMES Toxicity | Non AMES toxic | 0.8294 |
| Carcinogens | Non-carcinogens | 0.9199 |
| Fish Toxicity | Low FHMT | 0.8402 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8720 |
| Honey Bee Toxicity | High HBT | 0.6579 |
| Biodegradation | Not ready biodegradable | 0.8931 |
| Acute Oral Toxicity | III | 0.6892 |
| Carcinogenicity (Three-class) | Non-required | 0.6644 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.3596 | LogS |
| Caco-2 Permeability | -0.0422 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2132 | LD50, mol/kg |
| Fish Toxicity | 2.1138 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0431 | pIGC50, ug/L |
From admetSAR