Stagninol
PubChem CID: 6442315
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Stagninol, 138580-66-2, [(1R,5aR,7R,8R,9aS,9bR)-1-hydroxy-6,6,9a-trimethyl-7-[(E)-2-methylbut-2-enoyl]oxy-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-8-yl] (E)-2-methylbut-2-enoate, ((1R,5aR,7R,8R,9aS,9bR)-1-hydroxy-6,6,9a-trimethyl-7-((E)-2-methylbut-2-enoyl)oxy-1,3,5,5a,7,8,9,9b-octahydrobenzo(e)(2)benzofuran-8-yl) (E)-2-methylbut-2-enoate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCCC12 |
| Deep Smiles | C/C=C/C=O)O[C@@H]C[C@]C)[C@H][C@H]O)OCC5=CC[C@H]9C[C@H]%13OC=O)/C=C/C))/C)))))C)C)))))))))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Naphthofurans |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1COCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 835.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,5aR,7R,8R,9aS,9bR)-1-hydroxy-6,6,9a-trimethyl-7-[(E)-2-methylbut-2-enoyl]oxy-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-8-yl] (E)-2-methylbut-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H36O6 |
| Scaffold Graph Node Bond Level | C1=C2COCC2C2CCCCC2C1 |
| Inchi Key | QIUKKMVHSSDMOM-ADPOFRAMSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | stagninol |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(C)C(=O)OC, CC=C(C)C, CO[C@H](C)O |
| Compound Name | Stagninol |
| Exact Mass | 432.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.251 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 432.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C25H36O6/c1-8-14(3)21(26)30-17-12-25(7)18(11-10-16-13-29-23(28)19(16)25)24(5,6)20(17)31-22(27)15(4)9-2/h8-10,17-20,23,28H,11-13H2,1-7H3/b14-8+,15-9+/t17-,18+,19-,20+,23-,25+/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1C[C@]2([C@@H](CC=C3[C@@H]2[C@@H](OC3)O)C([C@H]1OC(=O)/C(=C/C)/C)(C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Persicaria Stagnina (Plant) Rel Props:Reference:ISBN:9788185042145