Rutacridone epoxide
PubChem CID: 5281850
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| Compound Synonyms | Rutacridone epoxide, 77996-03-3, Rutacridon-epoxide, CHEBI:8918, NSC383031, 5-hydroxy-11-methyl-2-(2-methyloxiran-2-yl)-1,2-dihydrofuro[2,3-c]acridin-6-one, NSC-383031, 5-HYDROXY-11-METHYL-2-(2-METHYLOXIRAN-2-YL)-1H,2H,6H,11H-FURO[2,3-C]ACRIDIN-6-ONE, CCRIS 3339, NSC 383031, 2CU4REX5Q9, CHEMBL1968498, DTXSID60999249, Furo(2,3-c)acridin-6(2H)-one, 1,11-dihydro-5-hydroxy-11-methyl-2-(2-methyloxiranyl)-, FURO[2,3-C]ACRIDIN-6(2H)-ONE,1,11-DIHYDRO-5-HYDROXY-11-METHYL-2-(2-METHYLOXIRANYL)-, NCI60_003670, DS-000119, NS00094140, Q27108189, 1,11-Dihydro-5-hydroxy-11-methyl-2-(2-methyl-2-oxiranyl)furo[2,3-c]acridin-6(2H)-one, 5-Hydroxy-11-methyl-2-(2-methyl-2-oxiranyl)-1,11-dihydrofuro[2,3-c]acridin-6(2H)-one, 5-Hydroxy-11-methyl-2-(2-methyloxiran-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-(2-methyl-2-oxiranyl)-, Furo[2,3-c]acridin-6(2h)-one,1,11-dihydro-5-hydroxy-11-methyl-2-(2-methyloxiranyl)-(9ci) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 62.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2C3CC(C4CC4)CC3CCC12 |
| Np Classifier Class | Acridone alkaloids |
| Deep Smiles | OcccOCCc5cc9c=O)ccn6C))cccc6)))))))))))CC)CO3 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Quinolines and derivatives |
| Description | Alkaloid from roots and callus tissue cultures of Ruta graveolens (rue). |
| Scaffold Graph Node Level | OC1C2CCCCC2NC2C3CC(C4CO4)OC3CCC12 |
| Classyfire Subclass | Benzoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 553.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-11-methyl-2-(2-methyloxiran-2-yl)-1,2-dihydrofuro[2,3-c]acridin-6-one |
| Prediction Hob | 1.0 |
| Class | Quinolines and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.3 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Benzoquinolines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H17NO4 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2[nH]c2c3c(ccc12)OC(C1CO1)C3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YXQGLAPCZDYVLL-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3157894736842105 |
| Logs | -4.908 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.673 |
| Synonyms | Rutacridon-epoxide, Rutacridone epoxide, rutacridone epoxide |
| Esol Class | Moderately soluble |
| Functional Groups | CC1(C)CO1, c=O, cO, cOC, cn(c)C |
| Compound Name | Rutacridone epoxide |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.919424266666668 |
| Inchi | InChI=1S/C19H17NO4/c1-19(9-23-19)15-7-11-14(24-15)8-13(21)16-17(11)20(2)12-6-4-3-5-10(12)18(16)22/h3-6,8,15,21H,7,9H2,1-2H3 |
| Smiles | CC1(CO1)C2CC3=C(O2)C=C(C4=C3N(C5=CC=CC=C5C4=O)C)O |
| Nring | 5.0 |
| 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 Abutilon Graveolens (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Anethum Graveolens (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Asteriscus Graveolens (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Astragalus Graveolens (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Boenninghausenia Albiflora (Plant) Rel Props:Reference:ISBN:9788172362089 - 7. Outgoing r'ship
FOUND_INto/from Bursera Graveolens (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Casearia Graveolens (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Clinopodium Graveolens (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Dittrichia Graveolens (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Helichrysum Graveolens (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Luffa Graveolens (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Pelargonium Graveolens (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Peucedanum Graveolens (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Ruta Angustifolia (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Ruta Chalepensis (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Ruta Microcarpa (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Ruta Montana (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Ruta Oreojasme (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Ruta Pinnata (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Ruta Tuberculata (Plant) Rel Props:Reference: