CASTOR OIL (RICINUS COMMUNIS L.)

Relevant Data

Food Additives Approved by WHO:

General Information

MaintermCASTOR OIL (RICINUS COMMUNIS L.)
Doc TypeASP
CAS Reg.No.(or other ID)8001-79-4
Regnum 175.105
177.2800
175.300
178.3910
178.3520
177.2600
176.210
73.1
172.510
172.876

From www.fda.gov

Computed Descriptors

Download SDF
2D Structure
CID14030006
IUPAC Name2,3-bis[[(Z)-12-hydroxyoctadec-9-enoyl]oxy]propyl (Z)-12-hydroxyoctadec-9-enoate
InChIInChI=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 KeyZEMPKEQAKRGZGQ-AAKVHIHISA-N
Canonical SMILESCCCCCCC(CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC(CCCCCC)O)OC(=O)CCCCCCCC=CCC(CCCCCC)O)O
Molecular FormulaC57H104O9

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight933.45
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count53
Complexity1110.0
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 Area140.0
Monoisotopic Mass932.768
Exact Mass932.768
XLogP3None
XLogP3-AA17.8
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count66
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem

ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.8525
Human Intestinal AbsorptionHIA+0.8948
Caco-2 PermeabilityCaco2-0.5429
P-glycoprotein SubstrateSubstrate0.6466
P-glycoprotein InhibitorNon-inhibitor0.7773
Inhibitor0.7677
Renal Organic Cation TransporterNon-inhibitor0.9127
Distribution
Subcellular localizationMitochondria0.8279
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8756
CYP450 2D6 SubstrateNon-substrate0.8729
CYP450 3A4 SubstrateNon-substrate0.5298
CYP450 1A2 InhibitorNon-inhibitor0.7968
CYP450 2C9 InhibitorNon-inhibitor0.8808
CYP450 2D6 InhibitorNon-inhibitor0.9207
CYP450 2C19 InhibitorNon-inhibitor0.8480
CYP450 3A4 InhibitorNon-inhibitor0.6127
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9244
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9676
Non-inhibitor0.7360
AMES ToxicityNon AMES toxic0.7849
CarcinogensNon-carcinogens0.7446
Fish ToxicityHigh FHMT0.9660
Tetrahymena Pyriformis ToxicityHigh TPT0.9999
Honey Bee ToxicityHigh HBT0.7013
BiodegradationReady biodegradable0.5999
Acute Oral ToxicityIV0.5711
Carcinogenicity (Three-class)Non-required0.6691

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-2.4273LogS
Caco-2 Permeability0.4215LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.6344LD50, mol/kg
Fish Toxicity1.6132pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.1806pIGC50, ug/L

From admetSAR

Taxonomic Classification

KingdomOrganic compounds
SuperclassLipids and lipid-like molecules
ClassGlycerolipids
SubclassTriradylcglycerols
Intermediate Tree NodesNot available
Direct ParentTriacylglycerols
Alternative Parents
Molecular FrameworkAliphatic acyclic compounds
SubstituentsTriacyl-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
DescriptionThis 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