Rutacridone
PubChem CID: 5281849
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| Compound Synonyms | Rutacridone, 17948-33-3, Rutacridon, (-)-Rutacridone, CCRIS 3340, UNII-BLJ6T7UY0D, BLJ6T7UY0D, NSC 628875, BRN 1086707, 5-hydroxy-11-methyl-2-prop-1-en-2-yl-1,2-dihydrofuro[2,3-c]acridin-6-one, NSC-628875, RUTACRIDONE, (-)-, Furo(2,3-c)acridin-6(2H)-one, 1,11-dihydro-5-hydroxy-11-methyl-2-(1-methylethenyl)-, (-)-, CHEBI:8917, 5-Hydroxy-11-methyl-2-(prop-1-en-2-yl)-1,11-dihydrofuro[2,3-c]acridin-6(2H)-one, Furo[2,3-c]acridin-6(2H)-one, 1,11-dihydro-5-hydroxy-11-methyl-2-(1-methylethenyl)-, (-)-, (-)-1,11-DIHYDRO-5-HYDROXY-11-METHYL-2-(1-METHYLETHENYL)FURO(2,3-C)ACRIDIN-6(2H)-ONE, (-)-1,11-Dihydro-5-hydroxy-11-methyl-2-(1-methylethenyl)furo[2,3-c]acridin-6(2H)-one, 5-hydroxy-11-methyl-2-prop-1-en-2-yl-1,2-dihydrofuro(2,3-c)acridin-6-one, CHEMBL2003193, DTXSID40939229, SAA94833, NSC628875, AKOS040762286, DA-57580, NCI60_009344, HY-121703, CS-0083091, NS00094133, Q27108188, Furo[2, 1,11-dihydro-5-hydroxy-11-methyl-2-(1-methylethyl)-, (-)-, 1,11-Dihydro-5-hydroxy-11-methyl-2-(1-methylethenyl)furo[2,3-c]acridin-6(2H)-one, 5-HYDROXY-11-METHYL-2-(PROP-1-EN-2-YL)-1H,2H,6H,11H-FURO[2,3-C]ACRIDIN-6-ONE, 5-Hydroxy-2-isopropenyl-11-methyl-1,11-dihydrofuro[2,3-c]acridin-6(2H)-one # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2C3CCCC3CCC12 |
| Np Classifier Class | Acridone alkaloids |
| Deep Smiles | CC=C)COccC5)cccc6)O))c=O)ccn6C))cccc6 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Quinolines and derivatives |
| Description | Alkaloid from Ruta graveolens (rue). Rutacridone is found in herbs and spices. |
| Scaffold Graph Node Level | OC1C2CCCCC2NC2C3CCOC3CCC12 |
| Classyfire Subclass | Benzoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 519.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-11-methyl-2-prop-1-en-2-yl-1,2-dihydrofuro[2,3-c]acridin-6-one |
| Class | Quinolines and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.6 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Benzoquinolines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H17NO3 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2[nH]c2c3c(ccc12)OCC3 |
| Inchi Key | FHAGACMCMQYSNX-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | (-)-rutacridone, 1,11-Dihydro-5-hydroxy-11-methyl-2-(1-methylethenyl)furo[2,3-c]acridin-6(2H)-one, Rutacridon, (-)-Rutacridone, 1,11-dihydro-5-Hydroxy-11-methyl-2-(1-methylethenyl)furo[2,3-c]acridin-6(2H)-one, rutacridone |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, c=O, cO, cOC, cn(c)C |
| Compound Name | Rutacridone |
| Kingdom | Organic compounds |
| Exact Mass | 307.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 307.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 307.3 |
| 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/C19H17NO3/c1-10(2)15-8-12-16(23-15)9-14(21)17-18(12)20(3)13-7-5-4-6-11(13)19(17)22/h4-7,9,15,21H,1,8H2,2-3H3 |
| Smiles | CC(=C)C1CC2=C(O1)C=C(C3=C2N(C4=CC=CC=C4C3=O)C)O |
| 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 Boenninghausenia Albiflora (Plant) Rel Props:Reference:ISBN:9788185042084; ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Ruta Chalepensis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17265302 - 3. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15110689