BIXIN
General Information
Evaluations
| Evaluation year: | 1959 |
| Specs Code: | N |
| Report: | NMRS VOL. II-IV/48 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6376436 |
| IUPAC Name | (2E,4E,6E,8E,10E,12E,14E,16E,18E)-20-methoxy-4,8,13,17-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid |
| InChI | InChI=1S/C25H30O4/c1-20(12-8-14-22(3)16-18-24(26)27)10-6-7-11-21(2)13-9-15-23(4)17-19-25(28)29-5/h6-19H,1-5H3,(H,26,27)/b7-6+,12-8+,13-9+,18-16+,19-17+,20-10+,21-11+,22-14+,23-15+ |
| InChI Key | RAFGELQLHMBRHD-IFNPSABLSA-N |
| Canonical SMILES | CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)OC)C=CC=C(C)C=CC(=O)O |
| Molecular Formula | C25H30O4 |
| Wikipedia | bixin |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 394.511 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 11 |
| Complexity | 823.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 4 O 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 A A A A A A A A A A A A A A A A A G g A A C A A A D A C A g A I C C A A A B g C I A i D S C A A A A A A g A A A I C A A A A E g I B A A A I Q A A E A A A A A A I s Y I 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 A A A A A A A A A = = |
| Topological Polar Surface Area | 63.6 |
| Monoisotopic Mass | 394.214 |
| Exact Mass | 394.214 |
| XLogP3 | None |
| XLogP3-AA | 7.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 9 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.7306 |
| Human Intestinal Absorption | HIA+ | 0.8066 |
| Caco-2 Permeability | Caco2+ | 0.5287 |
| P-glycoprotein Substrate | Non-substrate | 0.7073 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8466 |
| Non-inhibitor | 0.8288 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9445 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7732 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8389 |
| CYP450 2D6 Substrate | Non-substrate | 0.9185 |
| CYP450 3A4 Substrate | Non-substrate | 0.6075 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9625 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9293 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9398 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9406 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9369 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9497 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9714 |
| Non-inhibitor | 0.9790 | |
| AMES Toxicity | AMES toxic | 0.7244 |
| Carcinogens | Carcinogens | 0.5414 |
| Fish Toxicity | High FHMT | 0.6670 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8823 |
| Honey Bee Toxicity | High HBT | 0.8842 |
| Biodegradation | Ready biodegradable | 0.8288 |
| Acute Oral Toxicity | III | 0.5194 |
| Carcinogenicity (Three-class) | Non-required | 0.6934 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.7444 | LogS |
| Caco-2 Permeability | 0.8423 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7726 | LD50, mol/kg |
| Fish Toxicity | 1.1855 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2567 | 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 | Acyclic diterpenoids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Acyclic diterpenoid - Long-chain fatty acid - Branched fatty acid - Methyl-branched fatty acid - Fatty acid ester - Dicarboxylic acid or derivatives - Fatty acyl - Unsaturated fatty acid - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Carboxylic acid ester - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organic oxide - Organooxygen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. |
From ClassyFire