CASTOR OIL
Relevant Data
Food Additives Approved in the United States
General Information
| Synonyms: | RICINUS OIL |
| CAS number: | 8001-79-4 |
| FEMA number: | 2263 |
| INS: | 1503 |
| Functional Class: |
Food Additives CARRIER_SOLVENT RELEASE_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 1979 |
| ADI: | 0-0.7 mg/kg bw |
| Meeting: | 23 |
| Specs Code: | R (1983) |
| Report: | TRS 648-JECFA 23/15 |
| Tox Monograph: | FAS 14-JECFA 23/20 |
| Specification: | COMPENDIUM ADDENDUM 12/FNP 52 Add. 12/67 (METALS LIMITS) (2004); FAO JECFA Monographs 1 vol.1/359 |
From apps.who.int
GSFA Provisions for CASTOR OIL
| Number | Food Category | Max Level | Notes |
|---|---|---|---|
| 05.1.4 | Cocoa and chocolate products |
350 mg/kg | Note XS87 |
| 05.2 | Confectionery including hard and soft candy, nougats, etc. other than food categories 05.1, 05.3 and 05.4 |
500 mg/kg | Note XS309R |
From www.fao.org
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 14030006 |
| IUPAC Name | 2,3-bis[[(Z)-12-hydroxyoctadec-9-enoyl]oxy]propyl (Z)-12-hydroxyoctadec-9-enoate |
| InChI | InChI=1S/C57H104O9/c1-4-7-10-31-40-51(58)43-34-25-19-13-16-22-28-37-46-55(61)64-49-54(66-57(63)48-39-30-24-18-15-21-27-36-45-53(60)42-33-12-9-6-3)50-65-56(62)47-38-29-23-17-14-20-26-35-44-52(59)41-32-11-8-5-2/h25-27,34-36,51-54,58-60H,4-24,28-33,37-50H2,1-3H3/b34-25-,35-26-,36-27- |
| InChI Key | ZEMPKEQAKRGZGQ-AAKVHIHISA-N |
| Canonical SMILES | CCCCCCC(CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC(CCCCCC)O)OC(=O)CCCCCCCC=CCC(CCCCCC)O)O |
| Molecular Formula | C57H104O9 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 933.45 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 53 |
| Complexity | 1110.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 8 P 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 A A A A A A A A A A A A G g A A C A A A C B S g g A I C C A A A B g C I A C D S C A A A A A A g A A A I C A E A A A g B E B I A A Q A C Q A A F w A A K A A O I y K C 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 | 140.0 |
| Monoisotopic Mass | 932.768 |
| Exact Mass | 932.768 |
| XLogP3 | None |
| XLogP3-AA | 17.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 66 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 3 |
| 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+ | 0.8525 |
| Human Intestinal Absorption | HIA+ | 0.8948 |
| Caco-2 Permeability | Caco2- | 0.5429 |
| P-glycoprotein Substrate | Substrate | 0.6466 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7773 |
| Inhibitor | 0.7677 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9127 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8279 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8756 |
| CYP450 2D6 Substrate | Non-substrate | 0.8729 |
| CYP450 3A4 Substrate | Non-substrate | 0.5298 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7968 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8808 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9207 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8480 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6127 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9244 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9676 |
| Non-inhibitor | 0.7360 | |
| AMES Toxicity | Non AMES toxic | 0.7849 |
| Carcinogens | Non-carcinogens | 0.7446 |
| Fish Toxicity | High FHMT | 0.9660 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9999 |
| Honey Bee Toxicity | High HBT | 0.7013 |
| Biodegradation | Ready biodegradable | 0.5999 |
| Acute Oral Toxicity | IV | 0.5711 |
| Carcinogenicity (Three-class) | Non-required | 0.6691 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.4273 | LogS |
| Caco-2 Permeability | 0.4215 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6344 | LD50, mol/kg |
| Fish Toxicity | 1.6132 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.1806 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Glycerolipids |
| Subclass | Triradylcglycerols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Triacylglycerols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Triacyl-sn-glycerol - Tricarboxylic acid or derivatives - Fatty alcohol - Fatty acid ester - Fatty acyl - Secondary alcohol - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. |
From ClassyFire