ROSIN, HYDROGENATED, PENTAERYTHRITOL ESTER

General Information

MaintermROSIN, HYDROGENATED, PENTAERYTHRITOL ESTER
CAS Reg.No.(or other ID)64365-17-9
Regnum 175.105
175.300

From www.fda.gov

Computed Descriptors

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2D Structure
CID72941941
IUPAC Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
InChIInChI=1S/C25H40O5/c1-17(2)18-6-8-20-19(12-18)7-9-21-23(20,3)10-5-11-24(21,4)22(29)30-16-25(13-26,14-27)15-28/h7,12,17,20-21,26-28H,5-6,8-11,13-16H2,1-4H3/t20-,21+,23+,24+/m0/s1
InChI KeyDUTZBUOZKIIFTG-XWVZOOPGSA-N
Canonical SMILESCC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)OCC(CO)(CO)CO)C
Molecular FormulaC25H40O5
Wikipediapentaerythrityl monoabietate

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight420.59
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Complexity696.0
CACTVS Substructure Key Fingerprint A A A D c f B 4 O 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 Q I A A A A A A A A C A A A A A G g A A C A A A D w C g g A I C C A A A B g C I A i D S C A A A A A A g A A A A C A E A A A g I E B I A A Q A C Q A A F g A A I g A O I y P C P g A A A A A A A A A A A A A Q A A C A A A A A A A A A A A A = =
Topological Polar Surface Area87.0
Monoisotopic Mass420.288
Exact Mass420.288
XLogP3None
XLogP3-AA3.2
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count30
Defined Atom Stereocenter Count4
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+0.7712
Human Intestinal AbsorptionHIA+0.9709
Caco-2 PermeabilityCaco2-0.5688
P-glycoprotein SubstrateSubstrate0.7807
P-glycoprotein InhibitorNon-inhibitor0.8107
Inhibitor0.8409
Renal Organic Cation TransporterNon-inhibitor0.7692
Distribution
Subcellular localizationMitochondria0.6761
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8617
CYP450 2D6 SubstrateNon-substrate0.8706
CYP450 3A4 SubstrateSubstrate0.6244
CYP450 1A2 InhibitorNon-inhibitor0.8260
CYP450 2C9 InhibitorNon-inhibitor0.6061
CYP450 2D6 InhibitorNon-inhibitor0.8995
CYP450 2C19 InhibitorNon-inhibitor0.7399
CYP450 3A4 InhibitorNon-inhibitor0.9138
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7753
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9580
Non-inhibitor0.6985
AMES ToxicityNon AMES toxic0.7435
CarcinogensNon-carcinogens0.8721
Fish ToxicityHigh FHMT0.9940
Tetrahymena Pyriformis ToxicityHigh TPT0.9992
Honey Bee ToxicityHigh HBT0.8407
BiodegradationNot ready biodegradable0.9288
Acute Oral ToxicityIII0.6497
Carcinogenicity (Three-class)Non-required0.6376

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-3.9230LogS
Caco-2 Permeability0.6626LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.9500LD50, mol/kg
Fish Toxicity0.7743pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.3309pIGC50, ug/L

From admetSAR

Taxonomic Classification

KingdomOrganic compounds
SuperclassLipids and lipid-like molecules
ClassPrenol lipids
SubclassDiterpenoids
Intermediate Tree NodesNot available
Direct ParentDiterpenoids
Alternative Parents
Molecular FrameworkAliphatic homopolycyclic compounds
SubstituentsDiterpenoid - Abietane diterpenoid - Phenanthrene - Hydrophenanthrene - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic homopolycyclic compound
DescriptionThis compound belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

From ClassyFire