Gravacridonechlorine
PubChem CID: 5315835
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| Compound Synonyms | Gravacridonechlorine, 38494-84-7, DTXSID701113857, 2-(1-Chloro-2-hydroxy-1-methylethyl)-1,11-dihydro-5-hydroxy-11-methylfuro[2,3-c]acridin-6(2H)-one, 2-(2-chloro-1-hydroxypropan-2-yl)-5-hydroxy-11-methyl-1H,2H,6H,11H-furo[2,3-c]acridin-6-one, Furo[2,3-c]acridin-6(2H)-one, 2-(1-chloro-2-hydroxy-1-methylethyl)-1,11-dihydro-5-hydroxy-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 | OCCCOccC5)cccc6)O))c=O)ccn6C))cccc6)))))))))))))Cl)C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | OC1C2CCCCC2NC2C3CCOC3CCC12 |
| Classyfire Subclass | Benzoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 546.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(2-chloro-1-hydroxypropan-2-yl)-5-hydroxy-11-methyl-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 | 3.5 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Benzoquinolines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H18ClNO4 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2[nH]c2c3c(ccc12)OCC3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NJSSDVNYKRNTDP-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3157894736842105 |
| Logs | -3.88 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 3.505 |
| Synonyms | 2-(1-Chloro-2-hydroxy-1-methylethyl)-1,11-dihydro-5-hydroxy-11-methylfuro[2,3-c]acridin-6(2H)-one, gravacridone chlorine, gravacridone-chlorine |
| Esol Class | Moderately soluble |
| Functional Groups | CCl, CO, c=O, cO, cOC, cn(c)C |
| Compound Name | Gravacridonechlorine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 359.092 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 359.092 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 359.8 |
| 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 | -5.238615800000001 |
| Inchi | InChI=1S/C19H18ClNO4/c1-19(20,9-22)15-7-11-14(25-15)8-13(23)16-17(11)21(2)12-6-4-3-5-10(12)18(16)24/h3-6,8,15,22-23H,7,9H2,1-2H3 |
| Smiles | CC(CO)(C1CC2=C(O1)C=C(C3=C2N(C4=CC=CC=C4C3=O)C)O)Cl |
| Nring | 3.0 |
| 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 Ruta Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Tetradium Ruticarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all