GUTTA-PERCHA

General Information

MaintermGUTTA-PERCHA
CAS Reg.No.(or other ID)9000-32-2
Regnum 177.1210

From www.fda.gov

Computed Descriptors

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2D Structure
CID446073
IUPAC Name(6E,10E,14E)-2,6,10,14-tetramethylhexadeca-2,6,10,14-tetraene
InChIInChI=1S/C20H34/c1-7-18(4)12-9-14-20(6)16-10-15-19(5)13-8-11-17(2)3/h7,11,14-15H,8-10,12-13,16H2,1-6H3/b18-7+,19-15+,20-14+
InChI KeyHSOYJGBJQAKCNA-CAIKYXSQSA-N
Canonical SMILESCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
Molecular FormulaC20H34
Wikipediageran-8-yl geran

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight274.492
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count9
Complexity371.0
CACTVS Substructure Key Fingerprint A A A D c f B 4 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 A G A A A A A A A D A C A A A A C A A A A A A C A A i B C A A A A A A A g A A A A C A A A A A g A A A I A A Q A A A A A A g A A I A A I 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 = =
Topological Polar Surface Area0.0
Monoisotopic Mass274.266
Exact Mass274.266
XLogP3None
XLogP3-AA7.9
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count20
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
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+0.9442
Human Intestinal AbsorptionHIA+0.9895
Caco-2 PermeabilityCaco2+0.6999
P-glycoprotein SubstrateNon-substrate0.6068
P-glycoprotein InhibitorNon-inhibitor0.7230
Inhibitor0.5960
Renal Organic Cation TransporterNon-inhibitor0.8449
Distribution
Subcellular localizationNucleus0.6684
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8412
CYP450 2D6 SubstrateNon-substrate0.8065
CYP450 3A4 SubstrateNon-substrate0.5543
CYP450 1A2 InhibitorNon-inhibitor0.7354
CYP450 2C9 InhibitorNon-inhibitor0.9099
CYP450 2D6 InhibitorNon-inhibitor0.9491
CYP450 2C19 InhibitorNon-inhibitor0.9168
CYP450 3A4 InhibitorNon-inhibitor0.9716
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6923
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7689
Non-inhibitor0.8587
AMES ToxicityNon AMES toxic0.9518
CarcinogensCarcinogens 0.5631
Fish ToxicityHigh FHMT0.9811
Tetrahymena Pyriformis ToxicityHigh TPT0.9987
Honey Bee ToxicityHigh HBT0.8428
BiodegradationReady biodegradable0.7909
Acute Oral ToxicityIII0.8971
Carcinogenicity (Three-class)Warning0.4712

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-5.2141LogS
Caco-2 Permeability1.3403LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.5057LD50, mol/kg
Fish Toxicity-0.6657pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.9942pIGC50, ug/L

From admetSAR

Taxonomic Classification

KingdomOrganic compounds
SuperclassLipids and lipid-like molecules
ClassPrenol lipids
SubclassDiterpenoids
Intermediate Tree NodesNot available
Direct ParentAcyclic diterpenoids
Alternative Parents
Molecular FrameworkAliphatic acyclic compounds
SubstituentsAcyclic diterpenoid - Alkatetraene - Branched unsaturated hydrocarbon - Unsaturated aliphatic hydrocarbon - Unsaturated hydrocarbon - Olefin - Acyclic olefin - Hydrocarbon - Aliphatic acyclic compound
DescriptionThis compound belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.

From ClassyFire