CERESIN WAX (OZOCERITE)

General Information

MaintermCERESIN WAX (OZOCERITE)
CAS Reg.No.(or other ID)8001-75-0
Regnum 175.105

From www.fda.gov

Computed Descriptors

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2D Structure
CID21596125
IUPAC Name(2R,4R,4aS,6aS,6aS,6bR,8aR,12aR,14aS,14bS)-2-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
InChIInChI=1S/C30H50O2/c1-19-24(32)20(31)17-22-27(19,5)10-9-21-28(22,6)14-16-30(8)23-18-25(2,3)11-12-26(23,4)13-15-29(21,30)7/h19-23,31H,9-18H2,1-8H3/t19-,20+,21-,22+,23+,26+,27+,28+,29+,30-/m0/s1
InChI KeyDSEKYWAQQVUQTP-XEWMWGOFSA-N
Canonical SMILESCC1C(=O)C(CC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C)C)C)C)C)O
Molecular FormulaC30H50O2

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight442.728
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Complexity816.0
CACTVS Substructure Key Fingerprint A A A D c f B 4 M 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 w Y M G D A A A A A A D A A A A A G g A A C A A A D x S g g A I C A A A A A g A I A I A Q A A I A A A A A A A A A A A F A A A A A E B I A A A A A Q A A E A A A A A A G I y P C P g A A A A A A A A A D A A A Y A A C A A A A A A A A A A A A = =
Topological Polar Surface Area37.3
Monoisotopic Mass442.381
Exact Mass442.381
XLogP3None
XLogP3-AA9.2
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count32
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem

ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9478
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8536
P-glycoprotein SubstrateSubstrate0.6118
P-glycoprotein InhibitorInhibitor0.5984
Non-inhibitor0.5271
Renal Organic Cation TransporterNon-inhibitor0.8516
Distribution
Subcellular localizationMitochondria0.6888
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7805
CYP450 2D6 SubstrateNon-substrate0.8553
CYP450 3A4 SubstrateSubstrate0.7412
CYP450 1A2 InhibitorNon-inhibitor0.7365
CYP450 2C9 InhibitorNon-inhibitor0.8913
CYP450 2D6 InhibitorNon-inhibitor0.9608
CYP450 2C19 InhibitorNon-inhibitor0.8953
CYP450 3A4 InhibitorNon-inhibitor0.8810
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9806
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9694
Non-inhibitor0.5779
AMES ToxicityNon AMES toxic0.7840
CarcinogensNon-carcinogens0.8607
Fish ToxicityHigh FHMT0.9533
Tetrahymena Pyriformis ToxicityHigh TPT0.9779
Honey Bee ToxicityHigh HBT0.7693
BiodegradationNot ready biodegradable0.9889
Acute Oral ToxicityIII0.8385
Carcinogenicity (Three-class)Non-required0.6748

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-4.1589LogS
Caco-2 Permeability1.8716LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.9718LD50, mol/kg
Fish Toxicity1.4125pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.9536pIGC50, ug/L

From admetSAR

Taxonomic Classification

KingdomOrganic compounds
SuperclassLipids and lipid-like molecules
ClassPrenol lipids
SubclassTriterpenoids
Intermediate Tree NodesNot available
Direct ParentTriterpenoids
Alternative Parents
Molecular FrameworkAliphatic homopolycyclic compounds
SubstituentsTriterpenoid - Cyclic alcohol - Cyclic ketone - Secondary alcohol - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic homopolycyclic compound
DescriptionThis compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

From ClassyFire