Genistin
General Information
| Mainterm | Genistin |
| CAS Reg.No.(or other ID) | 529-59-9 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5281377 |
| IUPAC Name | 5-hydroxy-3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| InChI | InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1 |
| InChI Key | ZCOLJUOHXJRHDI-CMWLGVBASA-N |
| Canonical SMILES | C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O)O |
| Molecular Formula | C21H20O10 |
| Wikipedia | genistin |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 432.381 |
| Hydrogen Bond Donor Count | 6 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 4 |
| Complexity | 675.0 |
| 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 w D o A A B g C I A q B S A A A C C A A k I A A I i A E G C M g d N z a G N R q i e W C l 4 B U P u Y f I 7 P z O I A A A C A A I A A B A A A A Q A B A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 166.0 |
| Monoisotopic Mass | 432.106 |
| Exact Mass | 432.106 |
| XLogP3 | None |
| XLogP3-AA | 0.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 31 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB- | 0.6975 |
| Human Intestinal Absorption | HIA+ | 0.7855 |
| Caco-2 Permeability | Caco2- | 0.9398 |
| P-glycoprotein Substrate | Substrate | 0.5905 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8782 |
| Non-inhibitor | 0.7968 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8921 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6068 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8116 |
| CYP450 2D6 Substrate | Non-substrate | 0.8923 |
| CYP450 3A4 Substrate | Non-substrate | 0.6035 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9084 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9296 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9513 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9289 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9193 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7728 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9813 |
| Non-inhibitor | 0.6865 | |
| AMES Toxicity | AMES toxic | 0.5776 |
| Carcinogens | Non-carcinogens | 0.9589 |
| Fish Toxicity | High FHMT | 0.8840 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9542 |
| Honey Bee Toxicity | High HBT | 0.6404 |
| Biodegradation | Not ready biodegradable | 0.6259 |
| Acute Oral Toxicity | III | 0.4045 |
| Carcinogenicity (Three-class) | Non-required | 0.7144 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.4489 | LogS |
| Caco-2 Permeability | -0.8582 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.3869 | LD50, mol/kg |
| Fish Toxicity | 1.0156 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3284 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Isoflavonoids |
| Subclass | Isoflavonoid O-glycosides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Isoflavonoid O-glycosides |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Isoflavonoid-7-o-glycoside - Isoflavonoid o-glycoside - Isoflavone - Hydroxyisoflavonoid - Phenolic glycoside - Hexose monosaccharide - O-glycosyl compound - Glycosyl compound - Chromone - Benzopyran - 1-benzopyran - Pyranone - 1-hydroxy-2-unsubstituted benzenoid - Phenol - 1-hydroxy-4-unsubstituted benzenoid - Benzenoid - Pyran - Monocyclic benzene moiety - Oxane - Monosaccharide - Vinylogous acid - Heteroaromatic compound - Secondary alcohol - Acetal - Oxacycle - Organoheterocyclic compound - Polyol - Alcohol - Hydrocarbon derivative - Organic oxide - Primary alcohol - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. |
From ClassyFire