Farnesene epoxide, E-
PubChem CID: 5362910
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| Compound Synonyms | Farnesene epoxide, E-, SCHEMBL16182528, HNYSBTOKKSTMIG-UKTHLTGXSA-N, 2-[(4E)-5,9-Dimethyl-1-methylene-4,8-decadienyl]oxirane # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 12.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC1 |
| Np Classifier Class | Farnesane sesquiterpenoids |
| Deep Smiles | C/C=CCCC=C)CCO3)))))))/CCC=CC)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CO1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 293.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]oxirane |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C1CO1 |
| Inchi Key | HNYSBTOKKSTMIG-UKTHLTGXSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | farnesene epoxide,e |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, C=C(C)C1CO1, CC=C(C)C |
| Compound Name | Farnesene epoxide, E- |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O/c1-12(2)7-5-8-13(3)9-6-10-14(4)15-11-16-15/h7,9,15H,4-6,8,10-11H2,1-3H3/b13-9+ |
| Smiles | CC(=CCC/C(=C/CCC(=C)C1CO1)/C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Calendula Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1362998