Myoporone
PubChem CID: 29632
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Myoporone, 19479-15-3, 9CU2GMF9T0, (4S)-1-(furan-3-yl)-4,8-dimethylnonane-1,6-dione, (-)-(S)-Myoporone, 1,6-NONANEDIONE, 1-(3-FURANYL)-4,8-DIMETHYL-, (S)-, MYOPORONE, (S)-, UNII-9CU2GMF9T0, MYOPORONE, (-)-, Myoporon, DTXSID20173124, 1,6-Nonanedione, 1-(3-furanyl)-4,8-dimethyl-, (4S)-, (S)-1-(3-Furanyl)-4,8-dimethyl-1,6-nonanedione, DTXCID6095615, Q27272367 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 47.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Deep Smiles | C[C@H]CC=O)CCC)C)))))CCC=O)cccoc5 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCOC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 283.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4S)-1-(furan-3-yl)-4,8-dimethylnonane-1,6-dione |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O3 |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Inchi Key | IUEKVLLAZUXWTL-LBPRGKRZSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | myoporone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, cC(C)=O, coc |
| Compound Name | Myoporone |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O3/c1-11(2)8-14(16)9-12(3)4-5-15(17)13-6-7-18-10-13/h6-7,10-12H,4-5,8-9H2,1-3H3/t12-/m0/s1 |
| Smiles | C[C@@H](CCC(=O)C1=COC=C1)CC(=O)CC(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Batatas (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042114