ABIETIC ACID

General Information

MaintermABIETIC ACID
CAS Reg.No.(or other ID)514-10-3
Regnum 175.105

From www.fda.gov

Computed Descriptors

Download SDF
2D Structure
CID10569
IUPAC Name(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
InChIInChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1
InChI KeyRSWGJHLUYNHPMX-ONCXSQPRSA-N
Canonical SMILESCC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)O)C
Molecular FormulaC20H30O2
Wikipediaabietic acid

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight302.458
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Complexity542.0
CACTVS Substructure Key Fingerprint A A A D c e 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 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 A g A A C C A A A A 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 A B I A A Q A A Q A A E 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 Area37.3
Monoisotopic Mass302.225
Exact Mass302.225
XLogP3None
XLogP3-AA4.8
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count22
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

Food Additives Biosynthesis/Degradation

ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9581
Human Intestinal AbsorptionHIA+0.9974
Caco-2 PermeabilityCaco2+0.7235
P-glycoprotein SubstrateSubstrate0.6222
P-glycoprotein InhibitorNon-inhibitor0.8540
Inhibitor0.6000
Renal Organic Cation TransporterNon-inhibitor0.7899
Distribution
Subcellular localizationMitochondria0.5180
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8070
CYP450 2D6 SubstrateNon-substrate0.8984
CYP450 3A4 SubstrateSubstrate0.6975
CYP450 1A2 InhibitorNon-inhibitor0.8620
CYP450 2C9 InhibitorInhibitor0.8611
CYP450 2D6 InhibitorNon-inhibitor0.9231
CYP450 2C19 InhibitorInhibitor0.8347
CYP450 3A4 InhibitorNon-inhibitor0.9288
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8602
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9627
Non-inhibitor0.8665
AMES ToxicityNon AMES toxic0.9132
CarcinogensNon-carcinogens0.8607
Fish ToxicityHigh FHMT0.9956
Tetrahymena Pyriformis ToxicityHigh TPT0.9974
Honey Bee ToxicityHigh HBT0.8308
BiodegradationNot ready biodegradable0.8763
Acute Oral ToxicityIII0.6392
Carcinogenicity (Three-class)Non-required0.6088

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-3.8621LogS
Caco-2 Permeability1.7381LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.5304LD50, mol/kg
Fish Toxicity0.2980pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.2102pIGC50, 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 - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - 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