Psilostachyin
PubChem CID: 71586746
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| Compound Synonyms | Psilostachyin, NSC 106390, 3533-47-9, Spiro(7H-cyclohepta(b)furan-7,2'(5'H)-furan)-2,5'(3H)-dione,octahydro-8-hydroxy-6,8-dimethyl-3-methylene-, (3aS-(3aalpha,6beta,7alpha,8alpha,8aalpha))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2(CCCC3C(CC(C)C3C)C2)C1 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | O=CCCCO5)[C@@H]C)CC[C@@H][C@H][C@]7C)O))OC=O)C5=C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2CC3(CCCC21)CCC(O)O3 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 498.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3aS,6S,8S,8aR)-8-hydroxy-6,8-dimethyl-3-methylidenespiro[4,5,6,8a-tetrahydro-3aH-cyclohepta[b]furan-7,5'-oxolane]-2,2'-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O5 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2CC3(CCCC12)CCC(=O)O3 |
| Inchi Key | IRPFOXRBPHCCTG-QBJVOLRZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | psilostachyin, psilostachyin a |
| Esol Class | Soluble |
| Functional Groups | C=C1CCOC1=O, CO, COC(C)=O |
| Compound Name | Psilostachyin |
| Exact Mass | 280.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 280.32 |
| Gi Absorption | True |
| 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/C15H20O5/c1-8-4-5-10-9(2)13(17)19-12(10)14(3,18)15(8)7-6-11(16)20-15/h8,10,12,18H,2,4-7H2,1,3H3/t8-,10-,12+,14-,15?/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]2[C@H]([C@](C13CCC(=O)O3)(C)O)OC(=O)C2=C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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