20-Hydroxyrutacridone epoxide
PubChem CID: 100916216
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| Compound Synonyms | 20-Hydroxyrutacridone epoxide, CHEBI:174562, DTXSID001116848, 5-hydroxy-2-[2-(hydroxymethyl)oxiran-2-yl]-11-methyl-1,2-dihydrouro[2,3-c]acridin-6-one, 80565-10-2, Furo[2,3-c]acridin-6(2H)-one, 1,11-dihydro-5-hydroxy-2-[2-(hydroxymethyl)-2-oxiranyl]-11-methyl- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 82.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC2C3CC(C4CC4)CC3CCC12 |
| Np Classifier Class | Acridone alkaloids |
| Deep Smiles | OCCCO3))COccC5)cccc6)O))c=O)ccn6C))cccc6 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Quinolines and derivatives |
| Description | Alkaloid from the roots and callus tissue cultures of Ruta graveolens (rue). 20-Hydroxyrutacridone epoxide is found in herbs and spices. |
| Scaffold Graph Node Level | OC1C2CCCCC2NC2C3CC(C4CO4)OC3CCC12 |
| Classyfire Subclass | Benzoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 570.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-2-[2-(hydroxymethyl)oxiran-2-yl]-11-methyl-1,2-dihydrofuro[2,3-c]acridin-6-one |
| Class | Quinolines and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.2 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Benzoquinolines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H17NO5 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2[nH]c2c3c(ccc12)OC(C1CO1)C3 |
| Inchi Key | OJJHKXKXZMBCHJ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 20-Hydroxyrutacridone epoxide, hydroxyrutacridone epoxide |
| Esol Class | Soluble |
| Functional Groups | CC1(C)CO1, CO, c=O, cO, cOC, cn(c)C |
| Compound Name | 20-Hydroxyrutacridone epoxide |
| Kingdom | Organic compounds |
| Exact Mass | 339.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 339.111 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 339.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H17NO5/c1-20-12-5-3-2-4-10(12)18(23)16-13(22)7-14-11(17(16)20)6-15(25-14)19(8-21)9-24-19/h2-5,7,15,21-22H,6,8-9H2,1H3 |
| Smiles | CN1C2=CC=CC=C2C(=O)C3=C1C4=C(C=C3O)OC(C4)C5(CO5)CO |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Acridones |
| Np Classifier Superclass | Anthranilic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Reference:ISBN:9788185042114