Isodictamnine
PubChem CID: 442913
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| Compound Synonyms | Isodictamnine, 484-74-2, 9-methylfuro[2,3-b]quinolin-4-one, Isodictamine, 9-Methylfuro[2,3-b]quinolin-4(9H)-one, CHEBI:6001, CHEMBL509839, DTXSID30332003, C10697, Furo[2,3-b]quinolin-4(9H)-one, 9-methyl-, 9-methylfuro(2,3-b)quinolin-4-one, Furo(2,3-b)quinolin-4(9H)-one, 9-methyl-, AC1L9DMT, CTK8I8515, DTXCID40283097, AAA48474, HY-N3491, AKOS032949099, DA-70407, CS-0024370, NS00094683, 9-Methylfuro[2,3-b]quinolin-4(9H)-one #, Q27106974 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 33.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CC2CCCC21 |
| Np Classifier Class | Acridone alkaloids, Quinoline alkaloids |
| Deep Smiles | Cncccccc6c=O)cc%10occ5 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | OC1C2CCCCC2NC2OCCC21 |
| Classyfire Subclass | Furanoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 279.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 9-methylfuro[2,3-b]quinolin-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H9NO2 |
| Scaffold Graph Node Bond Level | O=c1c2ccccc2[nH]c2occc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FUVCJKNEOUWLPI-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0833333333333333 |
| Logs | -3.616 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.238 |
| Synonyms | isodictamnine |
| Esol Class | Soluble |
| Functional Groups | c=O, cn(c)C, coc |
| Compound Name | Isodictamnine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 199.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 199.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 199.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.952929133333333 |
| Inchi | InChI=1S/C12H9NO2/c1-13-10-5-3-2-4-8(10)11(14)9-6-7-15-12(9)13/h2-7H,1H3 |
| Smiles | CN1C2=CC=CC=C2C(=O)C3=C1OC=C3 |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids, Anthranilic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Aeollanthus Buchnerianus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cynoglossum Viridiflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Dictamnus Albus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Echium Plantagineum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Helianthus Niveus (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Hernandia Sonora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Leptospermum Recurvum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Uvaria Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Zanthoxylum Avicennae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all