Epicurzerenone
PubChem CID: 5317062
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| Compound Synonyms | Epicurzerenone, 20085-85-2, Curzerenone, (5R,6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofuran-4-one, AKOS040735407, FS-7849 |
|---|---|
| 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 | CC1CCCC2CCCC12 |
| Np Classifier Class | Elemane sesquiterpenoids |
| Deep Smiles | C=C[C@]C)Ccoccc5C=O)[C@@H]9C=C)C)))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCC2OCCC12 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 371.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (5R,6S)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofuran-4-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H18O2 |
| Scaffold Graph Node Bond Level | O=C1CCCc2occc21 |
| Inchi Key | ZVMJXSJCBLRAPD-DZGCQCFKSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | epicurzerenone |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, C=CC, cC(C)=O, coc |
| Compound Name | Epicurzerenone |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H18O2/c1-6-15(5)7-11-12(10(4)8-17-11)14(16)13(15)9(2)3/h6,8,13H,1-2,7H2,3-5H3/t13-,15+/m0/s1 |
| Smiles | CC1=COC2=C1C(=O)[C@@H]([C@](C2)(C)C=C)C(=C)C |
| 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 Curcuma Amada (Plant) Rel Props:Reference:ISBN:9788172362133 - 2. Outgoing r'ship
FOUND_INto/from Curcuma Aromatica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701209 - 3. Outgoing r'ship
FOUND_INto/from Curcuma Zedoaria (Plant) Rel Props:Reference:ISBN:9788172362140; ISBN:9788185042084; ISBN:9788185042114