TURMERIC (CURCUMA LONGA L.)
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | TURMERIC (CURCUMA LONGA L.) |
| FEMA Number | 3085 |
| CAS Reg.No.(or other ID) | 8024-37-1 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 969516 |
| IUPAC Name | (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione |
| InChI | InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ |
| InChI Key | VFLDPWHFBUODDF-FCXRPNKRSA-N |
| Canonical SMILES | COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O |
| Molecular Formula | IC21H20O6 |
| Wikipedia | curcumin |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 368.385 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 8 |
| Complexity | 507.0 |
| 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 w Y A A A A A A A A A A B Q A A A G g A A C A A A D A S A m A I y B o A A B g C I A q B S A A A C C A A g I A A I i A E G i M g N J j K O M R q A c C M k w B E L u Y e A w B A O I A A B A A A A Q A B A A A I A A A C A A A A A A A A A A A = = |
| Topological Polar Surface Area | 93.1 |
| Monoisotopic Mass | 368.126 |
| Exact Mass | 368.126 |
| XLogP3 | None |
| XLogP3-AA | 3.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 27 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 2 |
| 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+ | 0.6162 |
| Human Intestinal Absorption | HIA+ | 0.9539 |
| Caco-2 Permeability | Caco2+ | 0.7093 |
| P-glycoprotein Substrate | Substrate | 0.5460 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5261 |
| Inhibitor | 0.6782 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8691 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8299 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7679 |
| CYP450 2D6 Substrate | Non-substrate | 0.8815 |
| CYP450 3A4 Substrate | Non-substrate | 0.5425 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.9106 |
| CYP450 2C9 Inhibitor | Inhibitor | 0.6796 |
| CYP450 2D6 Inhibitor | Inhibitor | 0.6715 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.8994 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.5392 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5716 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9421 |
| Non-inhibitor | 0.9040 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.8689 |
| Fish Toxicity | High FHMT | 0.9830 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9993 |
| Honey Bee Toxicity | High HBT | 0.6810 |
| Biodegradation | Not ready biodegradable | 0.9412 |
| Acute Oral Toxicity | III | 0.6349 |
| Carcinogenicity (Three-class) | Non-required | 0.7130 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.3641 | LogS |
| Caco-2 Permeability | 0.6485 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5468 | LD50, mol/kg |
| Fish Toxicity | -0.3779 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 2.0319 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Diarylheptanoids |
| Subclass | Linear diarylheptanoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Curcuminoids |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Curcumin - Hydroxycinnamic acid or derivatives - Methoxyphenol - Anisole - Phenoxy compound - Phenol ether - Styrene - Methoxybenzene - Phenol - 1,3-diketone - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - 1,3-dicarbonyl compound - Monocyclic benzene moiety - Acryloyl-group - Alpha,beta-unsaturated ketone - Enone - Ketone - Ether - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as curcuminoids. These are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group. |
From ClassyFire