3-Acetoxyamorpha-4,7(11)-dien-8-one
PubChem CID: 91747336
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| Compound Synonyms | HIEJMYXUMUNVKS-ZCVCMULBSA-N, 3-Acetoxyamorpha-4,7(11)-dien-8-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1C |
| Np Classifier Class | Cadinane sesquiterpenoids |
| Deep Smiles | CC=O)OCCC[C@H]C)CC=O)C=CC)C))C6C=C%10C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)CCC2CCCCC21 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 494.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(8R)-3,8-dimethyl-6-oxo-5-propan-2-ylidene-1,2,4a,7,8,8a-hexahydronaphthalen-2-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H24O3 |
| Scaffold Graph Node Bond Level | C=C1C(=O)CCC2CCC=CC12 |
| Inchi Key | HIEJMYXUMUNVKS-ZCVCMULBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 3-acetoxyamorpha-4,7(11)-dien-8-one |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C(C)=C(C)C, CC=C(C)C, COC(C)=O |
| Compound Name | 3-Acetoxyamorpha-4,7(11)-dien-8-one |
| Exact Mass | 276.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 276.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H24O3/c1-9(2)17-14-6-11(4)16(20-12(5)18)8-13(14)10(3)7-15(17)19/h6,10,13-14,16H,7-8H2,1-5H3/t10-,13?,14?,16?/m1/s1 |
| Smiles | C[C@@H]1CC(=O)C(=C(C)C)C2C1CC(C(=C2)C)OC(=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 Ageratina Adenophora (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199711/12)12:6<387::aid-ffj677>3.0.co;2-f