Echinopsine
PubChem CID: 6748
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| Compound Synonyms | Echinopsine, 83-54-5, 1-Methyl-4-quinolone, 1-methylquinolin-4-one, Echinopsin, 1-methylquinolin-4(1H)-one, N-Methyl-4-quinolone, 1-Methyl-4(1H)-quinolone, 4(1H)-Quinolinone,1-methyl-, N-Methyl-gamma-quinoline, 1-Methyl-4(1H)-quinolinone, 1,4-Dihydro-1-methyl-4-oxoquinoline, 1-methyl-1,4-dihydroquinolin-4-one, Ekhinopsin, 4(1H)-QUINOLONE, 1-METHYL-, 4(1H)-Quinolinone, 1-methyl-, UNII-17MMY7OK1U, EINECS 201-485-3, 17MMY7OK1U, BRN 0122247, N-Methylquinolin-4-one, 1-Methyl-4-quinolinone, ECHINOPSINE [MI], N-Methyl-.gamma.-quinolinone, DTXSID30232110, 5-21-08-00210 (Beilstein Handbook Reference), MFCD00179581, N-Methyl-gamma-quinolinone, 1-methyl-1h-quinolin-4-one, CHEBI:4749, SCHEMBL1809581, DTXCID30154601, HMS1648C04, AAA08354, BBL028347, EX-A11523, STL372984, AKOS000277978, VS-08731, quinoline, 1,4-dihydro-1-methyl-4-oxo-, NS00022827, D86440, EN300-7424849, Q4533321, Z1198151716 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCCC12 |
| Np Classifier Class | Quinoline alkaloids |
| Deep Smiles | Cnccc=O)cc6cccc6 |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | OC1CCNC2CCCCC12 |
| Classyfire Subclass | Quinolones and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 222.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methylquinolin-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H9NO |
| Scaffold Graph Node Bond Level | O=c1cc[nH]c2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CSJAXRKDCCWCSJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1 |
| Logs | -1.911 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.284 |
| Synonyms | echinopsine |
| Esol Class | Very soluble |
| Functional Groups | c=O, cn(c)C |
| Compound Name | Echinopsine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 159.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 159.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 159.18 |
| 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 | -3.2139322666666668 |
| Inchi | InChI=1S/C10H9NO/c1-11-7-6-10(12)8-4-2-3-5-9(8)11/h2-7H,1H3 |
| Smiles | CN1C=CC(=O)C2=CC=CC=C21 |
| Nring | 2.0 |
| 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 Echinops Echinatus (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Echinops Niveus (Plant) Rel Props:Reference:ISBN:9770972795006 - 3. Outgoing r'ship
FOUND_INto/from Echinops Ritro (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Tetradium Ruticarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all