Furopelargone A
PubChem CID: 6451194
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| Compound Synonyms | Furopelargone A, 1143-45-9, 1-[(1R,2S,3S)-3-methyl-2-(3-propan-2-ylfuran-2-yl)cyclopentyl]ethanone, 1-[(1R)-3alpha-Methyl-2alpha-(3-isopropylfuran-2-yl)cyclopentan-1beta-yl]ethanone, Ethanone, 1-(3-methyl-2-(3-(1-methylethyl)-2-furanyl)cyclopentyl)-, (1R-(1alpha,2beta,3beta))-, DTXSID20150692 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 30.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCCC2)C1 |
| Deep Smiles | CC=O)[C@@H]CC[C@@H][C@@H]5coccc5CC)C))))))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Heteroaromatic compounds |
| Scaffold Graph Node Level | C1CCC(C2CCCO2)C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 285.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 1-[(1R,2S,3S)-3-methyl-2-(3-propan-2-ylfuran-2-yl)cyclopentyl]ethanone |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H22O2 |
| Scaffold Graph Node Bond Level | c1coc(C2CCCC2)c1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DVIZGXBTTFXQQC-BPNCWPANSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.231 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.157 |
| Synonyms | furopelargone a |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, coc |
| Compound Name | Furopelargone A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.4293488588235292 |
| Inchi | InChI=1S/C15H22O2/c1-9(2)12-7-8-17-15(12)14-10(3)5-6-13(14)11(4)16/h7-10,13-14H,5-6H2,1-4H3/t10-,13-,14-/m0/s1 |
| Smiles | C[C@H]1CC[C@H]([C@H]1C2=C(C=CO2)C(C)C)C(=O)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Oxyphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Asarum Europaeum (Plant) Rel Props:Reference:ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Dioscorea Collettii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Nuphar Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Nuphar Lutea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.12067128 - 7. Outgoing r'ship
FOUND_INto/from Pulicaria Dysenterica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699296