Graveoline
PubChem CID: 353825
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Graveoline, 485-61-0, 2-(benzo[d][1,3]dioxol-5-yl)-1-methylquinolin-4(1H)-one, Graveolin, 2-(1,3-benzodioxol-5-yl)-1-methylquinolin-4-one, CHEBI:5541, Alkaloid from Ruta angustifolia plant, NSC603064, Foliosine, Rutamine, 2-(1,3-Benzodioxol-5-yl)-1-methyl-4(1H)-quinolinone, Graveolin, Graveoline, NSC 603064, Rutamine, , Prestwick_165, Prestwick0_000674, Prestwick1_000674, Prestwick2_000674, Prestwick3_000674, Graveoline (4-Chinolon), Oprea1_746980, BSPBio_000767, MLS001048950, SPBio_002688, BPBio1_000845, CHEMBL1371756, SCHEMBL25422999, 4(1H)-Quinolinone, 2-(1,3-benzodioxol-5-yl)-1-methyl-, DTXSID80326593, COBBNRKBTCBWQP-UHFFFAOYSA-N, HMS1570G09, HMS2097G09, HMS2268L04, AAA48561, STL565967, ZB1720, AKOS002141814, CCG-208356, NSC-603064, SB71513, NCGC00016465-01, NCGC00016465-02, NCGC00179443-01, CAS-485-61-0, DS-19520, HY-12538, SMR000386974, DB-133809, CS-0011994, NS00094814, C75292, AG-690/12868263, SR-01000737557, SR-01000737557-3, BRD-K92683369-001-03-6, Q27106801, 2-(1,3-benzodioxol-5-yl)-1-methylquinolin-4(1H)-one, 1-Methyl-2-(3,4-methylenedioxyphenyl)-4(1H)-quinolinone, 2-(1,3-Benzodioxol-5-yl)-1-methyl-4(1H)-quinolinone, 9CI, 2-(1,3-Benzodioxol-5-yl)-1-methyl-4(1H)-quinolinone (graveoline), 2-(2H-1,3-benzodioxol-5-yl)-1-methyl-1,4-dihydroquinolin-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCC3CCCC3C2)CC2CCCCC12 |
| Np Classifier Class | Quinoline alkaloids |
| Deep Smiles | Cnccc=O)cc6cccc6))))))))cccccc6)OCO5 |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Quinolines and derivatives |
| Description | Alkaloid from Ruta graveolens (rue). Graveoline is found in herbs and spices. |
| Scaffold Graph Node Level | OC1CC(C2CCC3OCOC3C2)NC2CCCCC12 |
| Classyfire Subclass | Quinolones and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 461.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P02545, Q99714, B2RXH2, P33261, Q16665, P00352, P02791, P15428, P08684, P10635, P05177, P43220, O42275, P81908, Q8WZA2, Q03431, n.a. |
| Iupac Name | 2-(1,3-benzodioxol-5-yl)-1-methylquinolin-4-one |
| Prediction Hob | 1.0 |
| Class | Quinolines and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT483, NPT149, NPT48, NPT213, NPT211, NPT94, NPT151, NPT109, NPT110, NPT208 |
| Xlogp | 3.1 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Quinolones and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H13NO3 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccc3c(c2)OCO3)[nH]c2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | COBBNRKBTCBWQP-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1176470588235294 |
| Logs | -4.236 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 2.932 |
| Synonyms | 1-Methyl-2-(3,4-methylenedioxyphenyl)-4(1H)-quinolinone, 2-(1,3-Benzodioxol-5-yl)-1-methyl-4(1H)-quinolinone, 9CI, Alkaloid from ruta angustifolia plant, Foliosine, Graveolin, Rutamine, 2-(1,3-Benzodioxol-5-yl)-1-methyl-4(1H)-quinolinone, 9ci, graveolin, graveoline, rutamine |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, c=O, cn(c)C |
| Compound Name | Graveoline |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 279.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 279.09 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 279.29 |
| 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 | -4.772138523809524 |
| Inchi | InChI=1S/C17H13NO3/c1-18-13-5-3-2-4-12(13)15(19)9-14(18)11-6-7-16-17(8-11)21-10-20-16/h2-9H,10H2,1H3 |
| Smiles | CN1C2=CC=CC=C2C(=O)C=C1C3=CC4=C(C=C3)OCO4 |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Hydroquinolones |
| Np Classifier Superclass | Anthranilic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ruta Chalepensis (Plant) Rel Props:Reference:ISBN:9788185042138 - 3. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (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