Pullulan
Relevant Data
Food Additives Approved by European Union:
General Information
| Mainterm | Pullulan |
| CAS Reg.No.(or other ID) | 9057-02-7 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 131636581 |
| IUPAC Name | (2R,4S,5S)-2-[(3S,4R,6R)-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(methoxymethyl)oxane-3,4,5-triol |
| InChI | InChI=1S/C20H36O16/c1-30-5-8-9(23)10(24)13(27)19(34-8)35-17-7(4-22)33-20(15(29)12(17)26)36-16-6(3-21)32-18(31-2)14(28)11(16)25/h6-29H,3-5H2,1-2H3/t6?,7?,8?,9-,10+,11-,12-,13?,14?,15?,16-,17-,18+,19-,20-/m1/s1 |
| InChI Key | GFZFEWWPMNSVBS-WVZDODFGSA-N |
| Canonical SMILES | COCC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)OC)CO)CO)O)O)O |
| Molecular Formula | C20H36O16 |
| Wikipedia | Pullulan |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 532.492 |
| Hydrogen Bond Donor Count | 9 |
| Hydrogen Bond Acceptor Count | 16 |
| Rotatable Bond Count | 9 |
| Complexity | 672.0 |
| 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 A A 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 A A A A A A 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 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 | 247.0 |
| Monoisotopic Mass | 532.2 |
| Exact Mass | 532.2 |
| XLogP3 | None |
| XLogP3-AA | -6.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 36 |
| Defined Atom Stereocenter Count | 9 |
| Undefined Atom Stereocenter Count | 6 |
| 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- | 0.6112 |
| Human Intestinal Absorption | HIA- | 0.7488 |
| Caco-2 Permeability | Caco2- | 0.7859 |
| P-glycoprotein Substrate | Substrate | 0.6515 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6407 |
| Non-inhibitor | 0.8869 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8367 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6479 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8368 |
| CYP450 2D6 Substrate | Non-substrate | 0.8658 |
| CYP450 3A4 Substrate | Non-substrate | 0.5250 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9450 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9211 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9231 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9008 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9521 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9368 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9398 |
| Non-inhibitor | 0.8465 | |
| AMES Toxicity | Non AMES toxic | 0.8914 |
| Carcinogens | Non-carcinogens | 0.9578 |
| Fish Toxicity | Low FHMT | 0.9260 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6291 |
| Honey Bee Toxicity | High HBT | 0.6460 |
| Biodegradation | Not ready biodegradable | 0.7347 |
| Acute Oral Toxicity | III | 0.5729 |
| Carcinogenicity (Three-class) | Non-required | 0.6722 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.6195 | LogS |
| Caco-2 Permeability | -0.3167 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6298 | LD50, mol/kg |
| Fish Toxicity | 2.4470 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3231 | pIGC50, ug/L |
From admetSAR