Rivularin (flavone)
PubChem CID: 13889022
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| Compound Synonyms | Rivularin, Rivularin (flavone), 70028-59-0, 5-hydroxy-2-(2-hydroxy-6-methoxyphenyl)-7,8-dimethoxychromen-4-one, 2-(2-Hydroxy-6-methoxyphenyl)-5-hydroxy-7,8-dimethoxy-4H-1-benzopyran-4-one, Skullcapflavone, HY-N8269, VCA02859, LMPK12111311, AKOS040760678, FS-7591, DA-77881, 2',5-dihydroxy-6',7,8-trimethoxyflavone, CS-0142160, 5-Hydroxy-2-(2-hydroxy-6-methoxyphenyl)-7,8-dimethoxy-4H-chromen-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 94.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | COcccccc6ccc=O)cco6)cOC))ccc6O)))OC))))))))))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-2-(2-hydroxy-6-methoxyphenyl)-7,8-dimethoxychromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H16O7 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IYMNRCWUEDWTPE-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1666666666666666 |
| Logs | -3.85 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.718 |
| Synonyms | rivularin |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Rivularin (flavone) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 344.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.5388778000000007 |
| Inchi | InChI=1S/C18H16O7/c1-22-12-6-4-5-9(19)16(12)13-7-10(20)15-11(21)8-14(23-2)17(24-3)18(15)25-13/h4-8,19,21H,1-3H3 |
| Smiles | COC1=CC=CC(=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC)OC)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Scutellaria Barbata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all