Gravacridonol
PubChem CID: 14805775
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| Compound Synonyms | Gravacridonol, 81545-69-9, CHEBI:174351, DTXSID701120123, 5-hydroxy-2-(3-hydroxyprop-1-en-2-yl)-11-methyl-1,2-dihydrouro[2,3-c]acridin-6-one, Furo[2,3-c]acridin-6(2H)-one, 1,11-dihydro-5-hydroxy-2-[1-(hydroxymethyl)ethenyl]-11-methyl- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 70.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2C3CCCC3CCC12 |
| Np Classifier Class | Acridone alkaloids |
| Deep Smiles | OCC=C)COccC5)cccc6)O))c=O)ccn6C))cccc6 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Quinolines and derivatives |
| Description | Alkaloid from Ruta graveolens (rue). Gravacridonol is found in herbs and spices. |
| Scaffold Graph Node Level | OC1C2CCCCC2NC2C3CCOC3CCC12 |
| Classyfire Subclass | Benzoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 535.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-2-(3-hydroxyprop-1-en-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 | 3.4 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Benzoquinolines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H17NO4 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2[nH]c2c3c(ccc12)OCC3 |
| Inchi Key | LTIJMFZBJZDNOD-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | Gravacridonol, gravacridonol |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CO, c=O, cO, cOC, cn(c)C |
| Compound Name | Gravacridonol |
| Kingdom | Organic compounds |
| Exact Mass | 323.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 323.116 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 323.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H17NO4/c1-10(9-21)15-7-12-16(24-15)8-14(22)17-18(12)20(2)13-6-4-3-5-11(13)19(17)23/h3-6,8,15,21-22H,1,7,9H2,2H3 |
| Smiles | CN1C2=CC=CC=C2C(=O)C3=C1C4=C(C=C3O)OC(C4)C(=C)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:9788185042145