Thespesone
PubChem CID: 5321934
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| Compound Synonyms | Thespesone, 9-hydroxy-1,5,8-trimethyl-1,2-dihydrobenzo[e][1]benzofuran-6,7-dione, 9-hydroxy-1,5,8-trimethyl-1,2-dihydrobenzo(e)(1)benzofuran-6,7-dione, 85889-26-5 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C3CCCC3CCC2C1C |
| Np Classifier Class | Naphthoquinones |
| Deep Smiles | O=CC=CO)ccC6=O))cC)ccc6CC)CO5))))))))))C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C3CCOC3CCC2C1O |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 479.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-hydroxy-1,5,8-trimethyl-1,2-dihydrobenzo[e][1]benzofuran-6,7-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H14O4 |
| Scaffold Graph Node Bond Level | O=C1C=Cc2c(ccc3c2CCO3)C1=O |
| Prediction Swissadme | 0.0 |
| Inchi Key | NBWHNPKICLVSGW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -5.072 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.95 |
| Synonyms | thespesone |
| Esol Class | Soluble |
| Functional Groups | CC1=C(O)ccC(=O)C1=O, cOC |
| Compound Name | Thespesone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 258.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 258.269 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.8845768105263154 |
| Inchi | InChI=1S/C15H14O4/c1-6-4-9-10(7(2)5-19-9)12-11(6)15(18)14(17)8(3)13(12)16/h4,7,16H,5H2,1-3H3 |
| Smiles | CC1COC2=C1C3=C(C(=C2)C)C(=O)C(=O)C(=C3O)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Naphthalenes |
- 1. Outgoing r'ship
FOUND_INto/from Thespesia Populnea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all