Isoglycycoumarin
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Basic Info
| FADB-China ID | C0267 |
| Substance Name | Coumarins |
| Substance Chinese Name | 香豆素类 |
| Molecular Name | Isoglycycoumarin |
| Molecular Chinese Name | 异甘草香豆素 |
| 2D Structure | |
| CAS Number | None |
| PubChem CID | 14187587 |
| Formula | C21H20O6 |
| IUPAC Name | 7-(2,4-dihydroxyphenyl)-5-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one |
| InChI Key | PHHAXWBLJNBVNS-UHFFFAOYSA-N |
| InChI | InChI=1S/C21H20O6/c1-21(2)7-6-13-18(27-21)10-17-15(19(13)25-3)9-14(20(24)26-17)12-5-4-11(22)8-16(12)23/h4-5,8-10,22-23H,6-7H2,1-3H3 |
| Canonical SMILES | CC1(CCC2=C(O1)C=C3C(=C2OC)C=C(C(=O)O3)C4=C(C=C(C=C4)O)O)C |
| Isomeric SMILES | CC1(CCC2=C(O1)C=C3C(=C2OC)C=C(C(=O)O3)C4=C(C=C(C=C4)O)O)C |
| CFM-ID 3.0 | URL Link |
| Related links | Processing, Dining |
| Addition Purposes | Improve flavor |
| Molecular Synonyms |
Isoglycycoumarin
CHEMBL3809065
LMPK12160020
3-(2,4-Dihydroxyphenyl)-7,8-dihydro-5-methoxy-8,8-dimethyl-2H,6H-benzo[1,2-b:5,4-b']bipyran-2-one, 9CI
|
| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 368.4 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 2 |
| Complexity | 614 |
| Monoisotopic Mass | 368.12598836 |
| Exact Mass | 368.12598836 |
| XLogP | 3.8 |
| Formal Charge | 0 |
| Heavy Atom Count | 27 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB- | 0.7486 |
| Human Intestinal Absorption | HIA+ | 0.8900 |
| Caco-2 Permeability | Caco2+ | 0.6511 |
| P-glycoprotein Substrate | Substrate | 0.7710 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7462 |
| Inhibitor | 0.6608 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9003 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7756 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7712 |
| CYP450 2D6 Substrate | Non-substrate | 0.8331 |
| CYP450 3A4 Substrate | Substrate | 0.6905 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7071 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7328 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8832 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8446 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.5993 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8115 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9865 |
| Non-inhibitor | 0.8422 | |
| AMES Toxicity | Non AMES toxic | 0.8689 |
| Carcinogens | Non-carcinogens | 0.9194 |
| Fish Toxicity | High FHMT | 0.8957 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9908 |
| Honey Bee Toxicity | High HBT | 0.7233 |
| Biodegradation | Not ready biodegradable | 0.9794 |
| Acute Oral Toxicity | III | 0.6083 |
| Carcinogenicity (Three-class) | Non-required | 0.6071 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -4.2037 | LogS |
| Caco-2 Permeability | 0.9098 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.7314 | LD50, mol/kg |
| Fish Toxicity | 0.6120 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.5102 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0092 |
| Food Image |  |
| Food Name | Drinks |
| Food Chinese Name | 饮料 |
| Food Type | Processed food |
| References | None |
References
| Title | DOI/PubMed/ISSN |
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