Citrusinine II
PubChem CID: 10016895
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| Compound Synonyms | Citrusinine II, citrusinine-II, CHEMBL465847, 1,3,5-trihydroxy-4-methoxy-10-methylacridone, 1,3,5-TRIHYDROXY-4-METHOXY-10-METHYLACRIDIN-9-ONE, 86680-33-3, GTPL11377, CHEBI:230775, DTXSID201211167, BDBM50336480, compound 5 [PMID: 21277783], 1,3,5-Trihydroxy-4-methoxy-10-methyl-9(10H)-acridinone, 1,3,5-trihydroxy-4-methoxy-10-methyl-9,10-dihydroacridin-9-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 90.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCCCC21 |
| Np Classifier Class | Acridone alkaloids |
| Deep Smiles | COccO)cccc6nC)ccc6=O))cccc6O))))))))))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Quinolines and derivatives |
| Description | Alkaloid from the root bark of Citrus sinensis variety brasiliensis (navel orange). Citrusinine II is found in sweet orange and citrus. |
| Scaffold Graph Node Level | OC1C2CCCCC2NC2CCCCC21 |
| Classyfire Subclass | Benzoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 417.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O60911 |
| Iupac Name | 1,3,5-trihydroxy-4-methoxy-10-methylacridin-9-one |
| Prediction Hob | 1.0 |
| Class | Quinolines and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT601 |
| Xlogp | 2.6 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Benzoquinolines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H13NO5 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2[nH]c2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QEGXAAUCDUFHPJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1333333333333333 |
| Logs | -4.063 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 2.056 |
| Synonyms | 1,3,5-Trihydroxy-4-methoxy-10-methylacridone, Citrusinine II, citrusinine iis |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, cOC, cn(c)C |
| Compound Name | Citrusinine II |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 287.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 287.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 287.27 |
| 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 | -4.322713533333332 |
| Inchi | InChI=1S/C15H13NO5/c1-16-12-7(4-3-5-8(12)17)14(20)11-9(18)6-10(19)15(21-2)13(11)16/h3-6,17-19H,1-2H3 |
| Smiles | CN1C2=C(C=CC=C2O)C(=O)C3=C1C(=C(C=C3O)O)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 Atalantia Buxifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 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 Swinglea Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all