| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 5th, 2005 | 18 | No |
Popular Name: Santonin Santonin
Find On: PubMed — Wikipedia — Google
CAS Numbers: 1/6/481 , 481-06-1 , CAS# 481-06-1
(3S,3aS,5aS,9bS)-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
(3S,3aS,5aS,9bS)-3,5a,9-Trimethyl-3a,5,5a,9b-tetrahydro-3H,4H-naphtho[1,2-b]furan-2,8-dione
3,5a,9-trimethyl-2,3,3a,4,5,5a,8,9b-octahydronaphtho[1,2-b]furan-2,8-dione
481-06-1; C02206; alpha-Santonin
481-06-1; D00154; Santonin (JP16); Santonin (TN)
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 1.31 | 7.89 | -15.44 | 0 | 3 | 0 | 43 | 246.306 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Molecular_Solubility | 3.001 | Bitter DB |
| MP | 172-173 °C(lit.) | Indofine |
| MP | 173 | TCI |
| biological_use | Anthelmintic | IBScreen Bioactives |
| PUBCHEM_PATENT_ID | EP1021204A2; US5248221; US5446070; US5656286; US5719197; US6024976; WO1994008904A1; WO1996040086A2; WO1999015210A2; WO2000048636A1 | IBM Patent Data |
| mechanism | Gabergic and cholinergic mechanisms | IBScreen Bioactives |
| biological_source | Occurs widely in plants, especially Artemisia spp. | ZereneX Building Blocks |
