Thespone
PubChem CID: 5321935
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| Compound Synonyms | Thespone, 1,5,8-trimethylbenzo[e][1]benzofuran-6,7-dione, 1,5,8-trimethylbenzo(e)(1)benzofuran-6,7-dione, 85889-25-4 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 47.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C3CCCC3CCC2C1C |
| Np Classifier Class | Cadinane sesquiterpenoids |
| Deep Smiles | O=CC=CccC6=O))cC)ccc6cC)co5))))))))))C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C3CCOC3CCC2C1O |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 437.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,5,8-trimethylbenzo[e][1]benzofuran-6,7-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H12O3 |
| Scaffold Graph Node Bond Level | O=C1C=Cc2c(ccc3occc23)C1=O |
| Prediction Swissadme | 0.0 |
| Inchi Key | NOOPZJRIWGLYAJ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2 |
| Logs | -5.89 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.036 |
| Synonyms | thespone |
| Esol Class | Soluble |
| Functional Groups | CC1=CccC(=O)C1=O, coc |
| Compound Name | Thespone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 240.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 240.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 240.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.5832996 |
| Inchi | InChI=1S/C15H12O3/c1-7-5-11-12(9(3)6-18-11)10-4-8(2)14(16)15(17)13(7)10/h4-6H,1-3H3 |
| Smiles | CC1=CC2=C(C(=CC3=C2C(=CO3)C)C)C(=O)C1=O |
| Nring | 3.0 |
| 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 Thespesia Populnea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all