Isofuranodienone
PubChem CID: 5317425
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Isofuranodienone, Furanodienone, 24268-42-6, (5Z,9E)-3,6,10-trimethyl-7,8-dihydrocyclodeca[b]furan-4(11H)-one, Germacra-1(10),4,7,11-tetraen-6-one, 8,12-epoxy-, (Z,E)-, Cyclodeca[b]furan-4(7H)-one, 8,11-dihydro-3,6,10-trimethyl-, (5Z,9E)-, Cyclodeca[b]furan-4(7H)-one, 8,11-dihydro-3,6,10-trimethyl-, (Z,E)-, (5Z,9E)-3,6,10-trimethyl-7,8-dihydrocyclodeca(b)furan-4(11H)-one, Cyclodeca(b)furan-4(7H)-one, 8,11-dihydro-3,6,10-trimethyl-, (5Z,9E)-, Cyclodeca(b)furan-4(7H)-one, 8,11-dihydro-3,6,10-trimethyl-, (Z,E)-, EX-A9623K, (5Z,9E)-3,6,10-trimethyl-8,11-dihydro-7H-cyclodeca[b]furan-4-one, 3,6,10-trimethyl-4H,7H,8H,11H-cyclodeca[b]furan-4-one |
|---|---|
| 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 | CC1CCCCCCCC2CCCC12 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | C/C=C/C=O)ccC/C=C/CC%10)))/C)))occ5C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Curcuma zedoaria (zedoary) |
| Scaffold Graph Node Level | OC1CCCCCCCC2OCCC12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 365.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (5Z,9E)-3,6,10-trimethyl-8,11-dihydro-7H-cyclodeca[b]furan-4-one |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H18O2 |
| Scaffold Graph Node Bond Level | O=C1C=CCCC=CCc2occc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XVOHELPNOXGRBQ-IKVLVDHLSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4 |
| Logs | -4.689 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 3.196 |
| Synonyms | Isofuranodienone, Furanodienon, Furanodienone, isofuranodienone |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, cC(=O)/C=C(C)C, coc |
| Compound Name | Isofuranodienone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 230.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 230.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 230.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.3125504588235293 |
| Inchi | InChI=1S/C15H18O2/c1-10-5-4-6-11(2)8-14-15(13(16)7-10)12(3)9-17-14/h6-7,9H,4-5,8H2,1-3H3/b10-7-,11-6+ |
| Smiles | C/C/1=C/C(=O)C2=C(C/C(=C/CC1)/C)OC=C2C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Germacrane sesquiterpenoids |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Aeruginosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712039 - 2. Outgoing r'ship
FOUND_INto/from Curcuma Kwangsiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Curcuma Phaeocaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Curcuma Wenyujin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Curcuma Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all