AGAR (GELIDIUM SPP.)
Relevant Data
Food Additives Approved by WHO:
Food Additives Approved by European Union:
General Information
| Mainterm | AGAR (GELIDIUM SPP.) |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 9002-18-0 |
| Regnum |
150.141 150.161 184.1115 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 71571511 |
| IUPAC Name | (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[(4R,5S)-4-hydroxy-3-methyl-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-4-methoxyoxane-3,5-diol |
| InChI | InChI=1S/C14H24O9/c1-5-8(16)13-11(7(21-5)4-20-13)23-14-10(18)12(19-2)9(17)6(3-15)22-14/h5-18H,3-4H2,1-2H3/t5?,6-,7?,8-,9+,10-,11?,12+,13+,14?/m1/s1 |
| InChI Key | GYYDPBCUIJTIBM-DYOGSRDZSA-N |
| Canonical SMILES | CC1C(C2C(C(O1)CO2)OC3C(C(C(C(O3)CO)O)OC)O)O |
| Molecular Formula |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 336.337 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 4 |
| Complexity | 408.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 S A A A B I 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 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 | 127.0 |
| Monoisotopic Mass | 336.142 |
| Exact Mass | 336.142 |
| XLogP3 | None |
| XLogP3-AA | -2.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Defined Atom Stereocenter Count | 6 |
| Undefined Atom Stereocenter Count | 4 |
| 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+ | 0.5145 |
| Human Intestinal Absorption | HIA- | 0.8059 |
| Caco-2 Permeability | Caco2- | 0.7120 |
| P-glycoprotein Substrate | Substrate | 0.5204 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6050 |
| Non-inhibitor | 0.7862 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7069 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5373 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8133 |
| CYP450 2D6 Substrate | Non-substrate | 0.8519 |
| CYP450 3A4 Substrate | Substrate | 0.5386 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9277 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8752 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9044 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7881 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9057 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6792 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9721 |
| Non-inhibitor | 0.7704 | |
| AMES Toxicity | Non AMES toxic | 0.7672 |
| Carcinogens | Non-carcinogens | 0.9560 |
| Fish Toxicity | Low FHMT | 0.9440 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6469 |
| Honey Bee Toxicity | High HBT | 0.7431 |
| Biodegradation | Not ready biodegradable | 0.8099 |
| Acute Oral Toxicity | III | 0.5331 |
| Carcinogenicity (Three-class) | Non-required | 0.6071 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.3290 | LogS |
| Caco-2 Permeability | -0.0775 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5863 | LD50, mol/kg |
| Fish Toxicity | 2.0213 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1658 | pIGC50, ug/L |
From admetSAR