COCHINEAL EXTRACT (COCCUS CACTI L.)
General Information
| Mainterm | COCHINEAL EXTRACT (COCCUS CACTI L.) |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 1260-17-9 |
| Regnum |
73.100 73.1100 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 14950 |
| IUPAC Name | 3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracene-2-carboxylic acid |
| InChI | InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34) |
| InChI Key | DGQLVPJVXFOQEV-UHFFFAOYSA-N |
| Canonical SMILES | CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=C(C(=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O |
| Molecular Formula | C22H20O13 |
| Wikipedia | carminic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 492.389 |
| Hydrogen Bond Donor Count | 9 |
| Hydrogen Bond Acceptor Count | 13 |
| Rotatable Bond Count | 3 |
| Complexity | 864.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 4 P 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 0 Y M E A A A A A A A D B Q A A A G g A A C A A A D B S g m A I y D o A A B g C I A q D S C A A C A A A k I A A A i A E G i M g J N z a C N B q C c U E l 4 B U L u Y f L 7 v T u 4 Q A D C A A Y Q A D C A A Y Q A D C A A A A A A A A A A A = = |
| Topological Polar Surface Area | 243.0 |
| Monoisotopic Mass | 492.09 |
| Exact Mass | 492.09 |
| XLogP3 | None |
| XLogP3-AA | 0.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 35 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 5 |
| 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- | 0.8458 |
| Human Intestinal Absorption | HIA+ | 0.8417 |
| Caco-2 Permeability | Caco2- | 0.8872 |
| P-glycoprotein Substrate | Substrate | 0.6493 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9315 |
| Non-inhibitor | 0.8982 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9114 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6163 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7284 |
| CYP450 2D6 Substrate | Non-substrate | 0.8527 |
| CYP450 3A4 Substrate | Non-substrate | 0.5754 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8873 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9018 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9727 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9423 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9337 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8922 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9711 |
| Non-inhibitor | 0.7727 | |
| AMES Toxicity | AMES toxic | 0.9107 |
| Carcinogens | Non-carcinogens | 0.9518 |
| Fish Toxicity | High FHMT | 0.9348 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9453 |
| Honey Bee Toxicity | High HBT | 0.5446 |
| Biodegradation | Ready biodegradable | 0.5087 |
| Acute Oral Toxicity | III | 0.4005 |
| Carcinogenicity (Three-class) | Non-required | 0.7236 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.5524 | LogS |
| Caco-2 Permeability | -0.6858 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.6570 | LD50, mol/kg |
| Fish Toxicity | 0.9557 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0795 | pIGC50, ug/L |
From admetSAR
Toxicity Profile
| Route of Exposure | |
|---|---|
| Mechanism of Toxicity | |
| Metabolism | |
| Toxicity Values | |
| Lethal Dose | |
| Carcinogenicity (IARC Classification) | No indication of carcinogenicity to humans (not listed by IARC). |
| Minimum Risk Level | |
| Health Effects | |
| Treatment | |
| Reference |
|
From T3DB
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Anthracenes |
| Subclass | Anthracenecarboxylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Anthracenecarboxylic acids |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Anthracene carboxylic acid - 9,10-anthraquinone - Anthraquinone - Hydroxyanthraquinone - Phenolic glycoside - 2-naphthalenecarboxylic acid - 2-naphthalenecarboxylic acid or derivatives - Hexose monosaccharide - C-glycosyl compound - Glycosyl compound - Hydroxybenzoic acid - Salicylic acid or derivatives - Aryl ketone - 1-hydroxy-2-unsubstituted benzenoid - Oxane - Monosaccharide - Vinylogous acid - Secondary alcohol - Ketone - Polyol - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Primary alcohol - Alcohol - Organic oxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system. |
From ClassyFire