Arnebifuranone
PubChem CID: 6438590
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| Compound Synonyms | Arnebifuranone, 94805-71-7, 5-[(Z)-5-(furan-3-yl)-2-methylpent-2-enyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione, 2,5-Cyclohexadiene-1,4-dione, 5-(5-(3-furanyl)-2-methyl-2-pentenyl)-2,3-dimethoxy-, (Z)-, 5-((Z)-5-(furan-3-yl)-2-methylpent-2-enyl)-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)C(CCCCCC2CCCC2)C1 |
| Deep Smiles | COC=COC))C=O)C=CC6=O))C/C=CCCccocc5))))))))/C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC(O)C(CCCCCC2CCOC2)C1 |
| Classyfire Subclass | Quinone and hydroquinone lipids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 568.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[(Z)-5-(furan-3-yl)-2-methylpent-2-enyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H20O5 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)C(CC=CCCc2ccoc2)=C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AROFVSZVAKNDAP-XGICHPGQSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.026 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.411 |
| Synonyms | arnebifuranone |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, COC1=C(OC)C(=O)C(C)=CC1=O, coc |
| Compound Name | Arnebifuranone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 316.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 316.3 |
| 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 | -3.5477581652173917 |
| Inchi | InChI=1S/C18H20O5/c1-12(5-4-6-13-7-8-23-11-13)9-14-10-15(19)17(21-2)18(22-3)16(14)20/h5,7-8,10-11H,4,6,9H2,1-3H3/b12-5- |
| Smiles | C/C(=C/CCC1=COC=C1)/CC2=CC(=O)C(=C(C2=O)OC)OC |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Arnebia Euchroma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Coccifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rhizomnium Magnifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all