Persicarin
PubChem CID: 5487766
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| Compound Synonyms | Persicarin, Isohamnetin 3-sulfate, Isohamnetin 3-monosulfate, 549-31-5, HUF6GW9HDB, [5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl] hydrogen sulfate, ISORHAMNETIN 3-O-SULFATE, DTXSID40203391, ISORHAMNETIN 3-MONOSULFATE, Percicarin, Chromone, 2-(4-hydroxy-3-methoxyphenyl)-3,5,7-trihydroxy-, 3-sulfate (ester), 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(sulfooxy)-, isorhamnetin 3-sulfate, 5,7-DIHYDROXY-2-(4-HYDROXY-3-METHOXYPHENYL)-3-(SULFOOXY)-4H-1-BENZOPYRAN-4-ONE, (5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl) hydrogen sulfate, potassium, (5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl) sulfate, potassium, [5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl] sulfate, UNII-HUF6GW9HDB, SCHEMBL3735018, CHEMBL1207992, DTXCID40125882, LMPK12112396 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 168.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | COcccccc6O))))cocccO)ccc6c=O)c%10OS=O)=O)O))))))O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Flavonoids |
| Description | Persicarin is a member of the class of compounds known as 3-sulfated flavonoids. 3-sulfated flavonoids are flavonoids that are sulfated at the 3-ring position of the flavonoid skeleton. Thus, persicarin is considered to be a flavonoid lipid molecule. Persicarin is practically insoluble (in water) and an extremely strong acidic compound (based on its pKa). Persicarin can be found in dill, which makes persicarin a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Sulfated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 711.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl] hydrogen sulfate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H12O10S |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Inchi Key | CZFNXFXZXWDYMZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | Isohamnetin 3-monosulfate, Isohamnetin 3-sulfate, Persicarin, persicarin |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, cOS(=O)(=O)O, coc |
| Compound Name | Persicarin |
| Exact Mass | 396.015 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.015 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 396.3 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H12O10S/c1-24-11-4-7(2-3-9(11)18)15-16(26-27(21,22)23)14(20)13-10(19)5-8(17)6-12(13)25-15/h2-6,17-19H,1H3,(H,21,22,23) |
| Smiles | COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OS(=O)(=O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Anethum Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Oenanthe Javanica (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/19960421