(4aS,6R,8aR)-8a-methyl-4-methylidene-6-prop-1-en-2-yl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one
PubChem CID: 23426952
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)C2CCCCC12 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | C=CCCC=O)[C@][C@H]6C[C@@H]CC6))C=C)C)))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC(O)C2CCCCC12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 352.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4aS,6R,8aR)-8a-methyl-4-methylidene-6-prop-1-en-2-yl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O |
| Scaffold Graph Node Bond Level | C=C1CCC(=O)C2CCCCC12 |
| Inchi Key | JUKLYNAAYSJUIL-VNHYZAJKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | eudesmadienone |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(C)=O |
| Compound Name | (4aS,6R,8aR)-8a-methyl-4-methylidene-6-prop-1-en-2-yl-3,4a,5,6,7,8-hexahydro-2H-naphthalen-1-one |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O/c1-10(2)12-7-8-15(4)13(9-12)11(3)5-6-14(15)16/h12-13H,1,3,5-9H2,2,4H3/t12-,13+,15-/m1/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@@]2([C@@H](C1)C(=C)CCC2=O)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 Hypericum Calycinum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9699026 - 2. Outgoing r'ship
FOUND_INto/from Hypericum Monogynum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9699026 - 3. Outgoing r'ship
FOUND_INto/from Hypericum Patulum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9699026