METHYL DIHYDROABIETATE
General Information
| Mainterm | METHYL DIHYDROABIETATE |
| CAS Reg.No.(or other ID) | 33892-18-1 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 22216196 |
| IUPAC Name | methyl (1R,4aR,4bS,8aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-1-carboxylate |
| InChI | InChI=1S/C21H34O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h13-14,16-18H,6-12H2,1-5H3/t16-,17-,18+,20+,21+/m0/s1 |
| InChI Key | MARRJGBPDCCAEK-FSAOVCISSA-N |
| Canonical SMILES | CC(C)C1=CC2CCC3C(C2CC1)(CCCC3(C)C(=O)OC)C |
| Molecular Formula | C21H34O2 |
| Wikipedia | methyl dihydroabietate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 318.501 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 506.0 |
| 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 I A A A A A A A A D A A A A A G g A A A A A A D w C A g A I C C A A A B A 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 A A B I A A Q A A A A A E g A A I A A O I y P C P g A A A A A A A A A C A A A Q A A C A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 318.256 |
| Exact Mass | 318.256 |
| XLogP3 | None |
| XLogP3-AA | 5.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Defined Atom Stereocenter Count | 5 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9236 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7202 |
| P-glycoprotein Substrate | Substrate | 0.6153 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5230 |
| Inhibitor | 0.9167 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7708 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4347 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8412 |
| CYP450 2D6 Substrate | Non-substrate | 0.8915 |
| CYP450 3A4 Substrate | Substrate | 0.6975 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8872 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6122 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9072 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.7331 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8830 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7540 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9437 |
| Non-inhibitor | 0.7998 | |
| AMES Toxicity | Non AMES toxic | 0.8963 |
| Carcinogens | Non-carcinogens | 0.7895 |
| Fish Toxicity | High FHMT | 0.9914 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9890 |
| Honey Bee Toxicity | High HBT | 0.8789 |
| Biodegradation | Not ready biodegradable | 0.8909 |
| Acute Oral Toxicity | III | 0.8188 |
| Carcinogenicity (Three-class) | Non-required | 0.5630 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.6965 | LogS |
| Caco-2 Permeability | 1.7205 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8405 | LD50, mol/kg |
| Fish Toxicity | -0.1573 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.6817 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Diterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Diterpenoids |
| Alternative Parents | |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Substituents | Diterpenoid - Abietane diterpenoid - Phenanthrene - Hydrophenanthrene - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. |
From ClassyFire