SAFFRON
General Information
| Synonyms: | CI NATURAL YELLOW 6, CROCUS, KESHAR |
| Chemical Names: | CROCIN: 8,8'-DIAPOCAROTENE-8,8'-DIOIC ACID bis (6-O-beta-D-GLUCOPYRANOSYL-D-GLUCOPYRANOSYL ESTER; CROCETIN: 8,8'-DIAPOCAROTENE-8,8'-DIOIC ACID |
| CAS number: | 42553-65-1(CROCIN); 27876-94-4(CROCETIN) |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT Food Additives COLOUR |
From apps.who.int
Evaluations
| Evaluation year: | 1985 |
| ADI: | FOOD INGREDIENT |
| Meeting: | 29 |
| Specs Code: | R |
| Comments: | This substance is regarded as a food rather than as a food additive |
| Report: | TRS 733-JECFA 29/33 |
| Tox Monograph: | NOT PREPARED |
| Specification: | COMPENDIUM ADDENDUM 10/FNP 52 Add.10/34 (METALS LIMITS) (2002). R; FAO JECFA Monographs 1 vol.3/257 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5281232 |
| IUPAC Name | (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid |
| InChI | InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+ |
| InChI Key | PANKHBYNKQNAHN-MQQNZMFNSA-N |
| Canonical SMILES | CC(=CC=CC=C(C)C=CC=C(C)C(=O)O)C=CC=C(C)C(=O)O |
| Molecular Formula | C20H24O4 |
| Wikipedia | croceic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 328.408 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 8 |
| Complexity | 608.0 |
| 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 A C C A A A A g C I A i D S C A A A A A A g A A A I C A E A A E g I B A A A A Q A A U A A A A A A I k 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 | 74.6 |
| Monoisotopic Mass | 328.167 |
| Exact Mass | 328.167 |
| XLogP3 | None |
| XLogP3-AA | 5.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 7 |
| 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+ | 0.6535 |
| Human Intestinal Absorption | HIA+ | 0.8642 |
| Caco-2 Permeability | Caco2- | 0.5688 |
| P-glycoprotein Substrate | Non-substrate | 0.6799 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9421 |
| Non-inhibitor | 0.9568 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9584 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7339 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8423 |
| CYP450 2D6 Substrate | Non-substrate | 0.9182 |
| CYP450 3A4 Substrate | Non-substrate | 0.6422 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9610 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8723 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9233 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9456 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9131 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9585 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9754 |
| Non-inhibitor | 0.9784 | |
| AMES Toxicity | Non AMES toxic | 0.8329 |
| Carcinogens | Carcinogens | 0.5695 |
| Fish Toxicity | High FHMT | 0.7354 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9288 |
| Honey Bee Toxicity | High HBT | 0.8186 |
| Biodegradation | Ready biodegradable | 0.6935 |
| Acute Oral Toxicity | III | 0.7297 |
| Carcinogenicity (Three-class) | Non-required | 0.6870 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.9650 | LogS |
| Caco-2 Permeability | 0.6721 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9463 | LD50, mol/kg |
| Fish Toxicity | 1.3531 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4035 | 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 - Dicarboxylic acid or derivatives - Fatty acyl - Fatty acid - Unsaturated fatty acid - Carboxylic acid derivative - Carboxylic acid - Organic oxygen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - 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