(E)-Nuciferol isobutyrate
PubChem CID: 91753654
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| Compound Synonyms | (E)-Nuciferol isobutyrate, HPZWBNSNFMOEME-LZYBPNLTSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Bisabolane sesquiterpenoids |
| Deep Smiles | C/C=CCCCcccccc6))C)))))C)))))/OC=O)CC)C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 322.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-6-(4-methylphenyl)hept-2-en-2-yl] 2-methylpropanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H26O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | HPZWBNSNFMOEME-LZYBPNLTSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | (e)-nuciferol isobutyrate |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(C)OC(C)=O |
| Compound Name | (E)-Nuciferol isobutyrate |
| Exact Mass | 274.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 274.4 |
| 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/C18H26O2/c1-13(2)18(19)20-16(5)8-6-7-15(4)17-11-9-14(3)10-12-17/h8-13,15H,6-7H2,1-5H3/b16-8+ |
| Smiles | CC1=CC=C(C=C1)C(C)CC/C=C(\C)/OC(=O)C(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 Artemisia Absinthium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1496856