Citrusinine I
PubChem CID: 5487772
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Citrusinine I, Citrusinine-I, 86680-32-2, 9(10H)-Acridinone, 1,5-dihydroxy-3,4-dimethoxy-10-methyl-, 1,5-dihydroxy-3,4-dimethoxy-10-methylacridin-9-one, CHEMBL451705, DTXSID10235760, 1,5-Dihydroxy-3,4-dimethoxy-10-methylacridone, 1,5-Dihydroxy-3,4-dimethoxy-10-methyl-9(10H)-Acridinone, 1,5-DIHYDROXY-3,4-DIMETHOXY-10-METHYL-9,10-DIHYDROACRIDIN-9-ONE, DTXCID40158251, CHEBI:184245, LDA68032, BDBM50336481, AKOS040763313, 1,5-dihydroxy-3,4-dimethoxy-10-methyl-acridin-9-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCCCC21 |
| Np Classifier Class | Acridone alkaloids |
| Deep Smiles | COccOC))cccc6nC)ccc6=O))cccc6O))))))))))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Quinolines and derivatives |
| Description | Alkaloid from the root bark of Citrus sinensis variety brasiliensis (navel orange) and Citrus grandis (pummelo). Citrusinine I is found in sweet orange and citrus. |
| Scaffold Graph Node Level | OC1C2CCCCC2NC2CCCCC21 |
| Classyfire Subclass | Benzoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 431.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., O60911 |
| Iupac Name | 1,5-dihydroxy-3,4-dimethoxy-10-methylacridin-9-one |
| Prediction Hob | 1.0 |
| Class | Quinolines and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT601 |
| Xlogp | 2.9 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Benzoquinolines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H15NO5 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2[nH]c2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UTEAJHNFBCLZHN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1875 |
| Logs | -3.843 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 2.273 |
| Synonyms | 1,5-Dihydroxy-3,4-dimethoxy-10-methyl-9(10H)-acridinone, 1,5-Dihydroxy-3,4-dimethoxy-10-methylacridone, 9(10H)-Acridinone, 1,5-dihydroxy-3,4-dimethoxy-10-methyl-, Citrusinine I, Citrusinine-I, citrusinine i |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, cn(c)C |
| Compound Name | Citrusinine I |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 301.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 301.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 301.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.52915669090909 |
| Inchi | InChI=1S/C16H15NO5/c1-17-13-8(5-4-6-9(13)18)15(20)12-10(19)7-11(21-2)16(22-3)14(12)17/h4-7,18-19H,1-3H3 |
| Smiles | CN1C2=C(C=CC=C2O)C(=O)C3=C1C(=C(C=C3O)OC)OC |
| 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 Citrus Reticulata (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Clematis Flammula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Gentiana Lactea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Hortia Arborea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all