LIGNOSULFONIC ACID
General Information
| Mainterm | LIGNOSULFONIC ACID |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 8062-15-5 |
| Regnum |
173.310 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 24712 |
| IUPAC Name | 3-(2-hydroxy-3-methoxyphenyl)-2-[2-methoxy-4-(3-sulfopropyl)phenoxy]propane-1-sulfonic acid |
| InChI | InChI=1S/C20H26O10S2/c1-28-18-7-3-6-15(20(18)21)12-16(13-32(25,26)27)30-17-9-8-14(11-19(17)29-2)5-4-10-31(22,23)24/h3,6-9,11,16,21H,4-5,10,12-13H2,1-2H3,(H,22,23,24)(H,25,26,27) |
| InChI Key | FOGYNLXERPKEGN-UHFFFAOYSA-N |
| Canonical SMILES | COC1=CC=CC(=C1O)CC(CS(=O)(=O)O)OC2=C(C=C(C=C2)CCCS(=O)(=O)O)OC |
| Molecular Formula | C20H26O10S2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 490.538 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 12 |
| Complexity | 758.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 4 P A B g 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 A A A A A A A A A A B Q A A A G g Q A C A A A D B S k 2 A K y B o A A B o K A A i B C A H B C C A A g I A A I i A A G i I g N J i K G M R q C e C O k w B E L u A f A 4 L w O I A A B A A A I Q A B A A A I A A B C A A A A A A A A A A A = = |
| Topological Polar Surface Area | 173.0 |
| Monoisotopic Mass | 490.097 |
| Exact Mass | 490.097 |
| XLogP3 | None |
| XLogP3-AA | 1.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 32 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.8634 |
| Human Intestinal Absorption | HIA+ | 0.8074 |
| Caco-2 Permeability | Caco2- | 0.6275 |
| P-glycoprotein Substrate | Non-substrate | 0.5345 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5485 |
| Non-inhibitor | 0.8993 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8346 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6713 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7956 |
| CYP450 2D6 Substrate | Non-substrate | 0.8110 |
| CYP450 3A4 Substrate | Substrate | 0.5726 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6790 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7546 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8986 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7347 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9824 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8124 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.5952 |
| Inhibitor | 0.5000 | |
| AMES Toxicity | Non AMES toxic | 0.5650 |
| Carcinogens | Carcinogens | 0.5519 |
| Fish Toxicity | High FHMT | 0.8725 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9303 |
| Honey Bee Toxicity | High HBT | 0.7021 |
| Biodegradation | Not ready biodegradable | 0.9469 |
| Acute Oral Toxicity | III | 0.6637 |
| Carcinogenicity (Three-class) | Non-required | 0.6263 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.2111 | LogS |
| Caco-2 Permeability | -0.0110 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1882 | LD50, mol/kg |
| Fish Toxicity | 1.4125 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3179 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lignans, neolignans and related compounds |
| Class | Not available |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Lignans, neolignans and related compounds |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Neolignan skeleton - Methoxyphenol - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - 1-hydroxy-4-unsubstituted benzenoid - Alkyl aryl ether - Phenol - Monocyclic benzene moiety - Benzenoid - Organic sulfonic acid or derivatives - Sulfonyl - Alkanesulfonic acid - Organosulfonic acid or derivatives - Organosulfonic acid - Ether - Organosulfur compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed. |
From ClassyFire