Evocarpine
PubChem CID: 5317303
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| Compound Synonyms | Evocarpine, 15266-38-3, (Z)-1-Methyl-2-(tridec-8-en-1-yl)quinolin-4(1H)-one, 1-methyl-2-[(Z)-tridec-8-enyl]quinolin-4-one, CHEMBL5173740, SCHEMBL15944383, CHEBI:80821, HY-N2060, AKOS016010722, FE74156, MS-25177, CS-0018549, C16956, 1-methyl-2-[(z)-8-tridecenyl]-4-(1h)-quinolone, Q27149864 |
|---|---|
| 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 | CCCC/C=CCCCCCCCccc=O)ccn6C))cccc6 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | OC1CCNC2CCCCC12 |
| Classyfire Subclass | Quinolones and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 451.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methyl-2-[(Z)-tridec-8-enyl]quinolin-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 7.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H33NO |
| Scaffold Graph Node Bond Level | O=c1cc[nH]c2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HWFYWIVOYBPLQU-SREVYHEPSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.5217391304347826 |
| Logs | -3.077 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.363 |
| Synonyms | evocarpine |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=CC, c=O, cn(c)C |
| Compound Name | Evocarpine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 339.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 339.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 339.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.8637426 |
| Inchi | InChI=1S/C23H33NO/c1-3-4-5-6-7-8-9-10-11-12-13-16-20-19-23(25)21-17-14-15-18-22(21)24(20)2/h6-7,14-15,17-19H,3-5,8-13,16H2,1-2H3/b7-6- |
| Smiles | CCCC/C=C\CCCCCCCC1=CC(=O)C2=CC=CC=C2N1C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tryptophan alkaloids, Anthranilic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Euodia Bodinieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Euodia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Euodia Ruticarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Evodia Rutaecarpa (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Hesperocyparis Goveniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Tetradium Ruticarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Tylophora Asthmatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all