MYRICITRIN
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | MYRICITRIN |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 17912-87-7 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5281673 |
| IUPAC Name | 5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one |
| InChI | InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1 |
| InChI Key | DCYOADKBABEMIQ-OWMUPTOHSA-N |
| Canonical SMILES | CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)O |
| Molecular Formula | C21H20O12 |
| Wikipedia | Myricitrin |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 464.379 |
| Hydrogen Bond Donor Count | 8 |
| Hydrogen Bond Acceptor Count | 12 |
| Rotatable Bond Count | 3 |
| Complexity | 760.0 |
| 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 I E A A A A A A A C B Q A A A G g A A C A A A D B S w m A M y D o A A B g C I A q B S A A I C C A A k I A A A i A F G i M g d N z a G N R 6 i e W G l 4 B U P u Q f I 7 L z O I A A B C A A I Q A B A A A I Q A B C A A A A A A A A A A A = = |
| Topological Polar Surface Area | 207.0 |
| Monoisotopic Mass | 464.095 |
| Exact Mass | 464.095 |
| XLogP3 | None |
| XLogP3-AA | 0.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 33 |
| Defined Atom Stereocenter Count | 5 |
| Undefined Atom Stereocenter Count | 0 |
| 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- | 0.7568 |
| Human Intestinal Absorption | HIA+ | 0.9051 |
| Caco-2 Permeability | Caco2- | 0.7493 |
| P-glycoprotein Substrate | Substrate | 0.6415 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8740 |
| Non-inhibitor | 0.7784 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9396 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7163 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7557 |
| CYP450 2D6 Substrate | Non-substrate | 0.9171 |
| CYP450 3A4 Substrate | Non-substrate | 0.6312 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5306 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8538 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9547 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8339 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7109 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5648 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9846 |
| Non-inhibitor | 0.8181 | |
| AMES Toxicity | Non AMES toxic | 0.9319 |
| Carcinogens | Non-carcinogens | 0.9461 |
| Fish Toxicity | High FHMT | 0.9657 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9945 |
| Honey Bee Toxicity | High HBT | 0.6560 |
| Biodegradation | Not ready biodegradable | 0.9073 |
| Acute Oral Toxicity | III | 0.5184 |
| Carcinogenicity (Three-class) | Non-required | 0.6170 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.4974 | LogS |
| Caco-2 Permeability | -0.3114 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.5458 | LD50, mol/kg |
| Fish Toxicity | 0.6766 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.8401 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Flavonoids |
| Subclass | Flavonoid glycosides |
| Intermediate Tree Nodes | Flavonoid O-glycosides |
| Direct Parent | Flavonoid-3-O-glycosides |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Flavonoid-3-o-glycoside - Hydroxyflavonoid - Flavone - 7-hydroxyflavonoid - 5-hydroxyflavonoid - 4'-hydroxyflavonoid - 3'-hydroxyflavonoid - Hexose monosaccharide - Chromone - Glycosyl compound - O-glycosyl compound - Benzopyran - 1-benzopyran - Benzenetriol - Pyrogallol derivative - Phenol - 1-hydroxy-4-unsubstituted benzenoid - Pyranone - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Benzenoid - Pyran - Monosaccharide - Oxane - Vinylogous acid - Heteroaromatic compound - Secondary alcohol - Organoheterocyclic compound - Oxacycle - Polyol - Acetal - Organic oxide - Organic oxygen compound - Alcohol - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. |
From ClassyFire