COCONUT OIL FATTY ACIDS
General Information
| Mainterm | COCONUT OIL FATTY ACIDS |
| CAS Reg.No.(or other ID) | 61788-47-4 |
| Regnum |
177.2800 175.300 176.180 177.1200 176.210 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 57180994 |
| IUPAC Name | (4R,4aR,7S,7aR,12bS)-7-hydroxy-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-11-carboxylic acid |
| InChI | InChI=1S/C19H21NO5/c1-20-6-5-19-11-3-4-13(21)17(19)25-16-14(24-2)8-10(18(22)23)9(15(16)19)7-12(11)20/h3-4,8,11-13,17,21H,5-7H2,1-2H3,(H,22,23)/t11-,12+,13-,17-,19-/m0/s1 |
| InChI Key | PZKXRDPRLQDAFK-IWKDVGJASA-N |
| Canonical SMILES | CN1CCC23C4C1CC5=C2C(=C(C=C5C(=O)O)OC)OC3C(C=C4)O |
| Molecular Formula | C19H21NO5 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 343.379 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 2 |
| Complexity | 623.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 6 O A A A A A A A A A A A A A A A A A A A A S A A A A A 8 Y I E A A A A W A E j B A A A A H g A A C A A A D z z h m A Y y D o M A B g C I A i D S C A A C C A A k I A A I i A E O i M g N N j K E t R u G e S K k w B G L u Y f 6 / f / f o A A D A A A Y Q A D Q A A a A A D S A A A A A A A A A A A = = |
| Topological Polar Surface Area | 79.2 |
| Monoisotopic Mass | 343.142 |
| Exact Mass | 343.142 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| 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+ | 0.9639 |
| Human Intestinal Absorption | HIA+ | 0.9648 |
| Caco-2 Permeability | Caco2+ | 0.7935 |
| P-glycoprotein Substrate | Substrate | 0.8989 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7303 |
| Non-inhibitor | 0.9274 | |
| Renal Organic Cation Transporter | Inhibitor | 0.5087 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5142 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7879 |
| CYP450 2D6 Substrate | Substrate | 0.7960 |
| CYP450 3A4 Substrate | Substrate | 0.7756 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7790 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8779 |
| CYP450 2D6 Inhibitor | Inhibitor | 0.5085 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8090 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8708 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7681 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9486 |
| Non-inhibitor | 0.8902 | |
| AMES Toxicity | Non AMES toxic | 0.8838 |
| Carcinogens | Non-carcinogens | 0.9614 |
| Fish Toxicity | High FHMT | 0.9732 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9526 |
| Honey Bee Toxicity | Low HBT | 0.5184 |
| Biodegradation | Not ready biodegradable | 0.9816 |
| Acute Oral Toxicity | III | 0.5696 |
| Carcinogenicity (Three-class) | Non-required | 0.6423 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.4868 | LogS |
| Caco-2 Permeability | 0.9953 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.9136 | LD50, mol/kg |
| Fish Toxicity | 0.6848 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8788 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Alkaloids and derivatives |
| Class | Morphinans |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Morphinans |
| Alternative Parents | |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Morphinan - Phenanthrene - 1-naphthalenecarboxylic acid - 1-naphthalenecarboxylic acid or derivatives - M-methoxybenzoic acid or derivatives - Tetralin - Coumaran - Anisole - Phenol ether - Alkyl aryl ether - Aralkylamine - Benzenoid - Piperidine - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - Amino acid or derivatives - Amino acid - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Oxacycle - Organic nitrogen compound - Alcohol - Amine - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic. |
From ClassyFire