Preskimmianine
PubChem CID: 12305721
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| Compound Synonyms | PRESKIMMIANINE, 38695-41-9, 4,7,8-trimethoxy-3-(3-methylbut-2-enyl)-1H-quinolin-2-one, CHEMBL487794, 4,7,8-Trimethoxy-3-(3-methyl-2-butenyl)quinolin-2(1H)-one, NBA69541, AKOS040762223 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 56.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Quinoline alkaloids |
| Deep Smiles | COccCC=CC)C))))c=O)[nH]cc6cccc6OC)))OC |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCCC2N1 |
| Classyfire Subclass | Quinolones and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 479.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,7,8-trimethoxy-3-(3-methylbut-2-enyl)-1H-quinolin-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H21NO4 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2[nH]1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OAEZQCLAAGSHHA-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3529411764705882 |
| Logs | -3.386 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.88 |
| Synonyms | preskimmianine |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, c=O, cOC, c[nH]c |
| Compound Name | Preskimmianine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 303.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 303.147 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 303.35 |
| 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 | -4.2534832363636355 |
| Inchi | InChI=1S/C17H21NO4/c1-10(2)6-7-12-15(21-4)11-8-9-13(20-3)16(22-5)14(11)18-17(12)19/h6,8-9H,7H2,1-5H3,(H,18,19) |
| Smiles | CC(=CCC1=C(C2=C(C(=C(C=C2)OC)OC)NC1=O)OC)C |
| 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 Ageratina Saltillensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dictamnus Albus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Dictamnus Dasycarpus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Esenbeckia Hartmanii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Grewia Villosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Orixa Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Salta Triflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Salvia Polystachya (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Trifolium Montanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all