Buchapine
PubChem CID: 461150
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| Compound Synonyms | Buchapine, CHEBI:65535, 3-(2-methylbut-3-en-2-yl)-3-(3-methylbut-2-enyl)-1H-quinoline-2,4-dione, CHEMBL511557, LAXFAGHIJVQGNK-UHFFFAOYSA-, BDBM50478415, Q27133986, 3-(1,1-dimethylallyl)-3-(3-methylbut-2-enyl)-1H-quinoline-2,4-dione, 3-(3-Methyl-2-butenyl)-3-(1,1-dimethyl-2-propenyl)-1,2,3,4-tetrahydro-2,4-quinolinedione, InChI=1/C19H23NO2/c1-6-18(4,5)19(12-11-13(2)3)16(21)14-9-7-8-10-15(14)20-17(19)22/h6-11H,1,12H2,2-5H3,(H,20,22) |
|---|---|
| Topological Polar Surface Area | 46.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 514.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q72547 |
| Iupac Name | 3-(2-methylbut-3-en-2-yl)-3-(3-methylbut-2-enyl)-1H-quinoline-2,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C19H23NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LAXFAGHIJVQGNK-UHFFFAOYSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -5.806 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.342 |
| Compound Name | Buchapine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 297.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 297.173 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 297.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.708685781818182 |
| Inchi | InChI=1S/C19H23NO2/c1-6-18(4,5)19(12-11-13(2)3)16(21)14-9-7-8-10-15(14)20-17(19)22/h6-11H,1,12H2,2-5H3,(H,20,22) |
| Smiles | CC(=CCC1(C(=O)C2=CC=CC=C2NC1=O)C(C)(C)C=C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Haplophyllum Tuberculatum (Plant) Rel Props:Source_db:npass_chem_all