Solidagenone
PubChem CID: 189066
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| Compound Synonyms | Solidagenone, CHEMBL3138675, NSC 171083 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 50.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(CCC2CCCC2)C2CCCCC12 |
| Np Classifier Class | Secolabdane diterpenoids |
| Deep Smiles | O=CC=CC)[C@][C@@][C@@H]6CC)C)CCC6)))))C))O)CCccocc5 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC(CCC2CCOC2)C2CCCCC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 521.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H28O3 |
| Scaffold Graph Node Bond Level | O=C1C=CC(CCc2ccoc2)C2CCCCC12 |
| Inchi Key | XDYGCIOWNPNVIH-YSIASYRMSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | solidagenone |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=CC(C)=O, CO, coc |
| Compound Name | Solidagenone |
| Exact Mass | 316.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 316.4 |
| 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/C20H28O3/c1-14-12-16(21)17-18(2,3)8-5-9-19(17,4)20(14,22)10-6-15-7-11-23-13-15/h7,11-13,17,22H,5-6,8-10H2,1-4H3/t17-,19-,20+/m0/s1 |
| Smiles | CC1=CC(=O)[C@@H]2[C@@]([C@]1(CCC3=COC=C3)O)(CCCC2(C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Solidago Canadensis (Plant) Rel Props:Reference:ISBN:9788185042053; ISBN:9788185042145