epi-Laurenene
PubChem CID: 91752736
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| Compound Synonyms | epi-Laurenene, TYDFDHZTDWVUJF-IMWRDGPWSA-N, Q67879862 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCC3CCC4CCC(C1)C243 |
| Np Classifier Class | Laurane sesquiterpenoids |
| Deep Smiles | C[C@@H]CCC[C@][C@]C7=CC[C@@]5C)CC[C@@H]8CC%11)))C)C))))))))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCC3CCC4CCC(C1)C243 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 484.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,5R,9R,12S,15S)-1,5,9,13,13-pentamethyltetracyclo[7.5.1.04,15.012,15]pentadec-3-ene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H32 |
| Scaffold Graph Node Bond Level | C1=C2CCCCC3CCC4CCC(C1)C234 |
| Inchi Key | TYDFDHZTDWVUJF-IMWRDGPWSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | epi-laurenene |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C |
| Compound Name | epi-Laurenene |
| Exact Mass | 272.25 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.25 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 272.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H32/c1-14-7-6-10-18(4)12-9-16-17(2,3)13-19(5)11-8-15(14)20(16,18)19/h8,14,16H,6-7,9-13H2,1-5H3/t14-,16+,18-,19+,20-/m1/s1 |
| Smiles | C[C@@H]1CCC[C@@]2(CC[C@@H]3[C@]24C1=CC[C@]4(CC3(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 Chrysopogon Zizanioides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2013.767758