Palasonin
PubChem CID: 198727
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| Compound Synonyms | PALASONIN, 127380-62-5, 11043-72-4, BRN 4938182, (1S,2R,6S,7R)-2-Methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione, 4,7-Epoxyisobenzofuran-1,3-dione, hexahydro-3a-methyl-, (3a-alpha,4-beta,7-beta,7a-alpha)-, Hexahydro-3a-methyl-4,7-epoxyisobenzofuran-1,3-dione, (3a-alpha,4-beta,7-beta,7a-alpha)-, SCHEMBL3496270, CHEMBL5219035, DTXSID30925878, 3a-Methylhexahydro-4,7-epoxy-2-benzofuran-1,3-dione, (3aR)-3a,4,5,6,7,7aalpha-Hexahydro-3aalpha-methyl-4beta,7beta-epoxyisobenzofuran-1,3-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C)C2C3CCC(C3)C12 |
| Deep Smiles | O=COC=O)[C@@][C@H]5[C@H]CC[C@@H]6O5))))))C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Furofurans |
| Scaffold Graph Node Level | OC1OC(O)C2C3CCC(O3)C12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 311.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2R,6S,7R)-2-methyl-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H10O4 |
| Scaffold Graph Node Bond Level | O=C1OC(=O)C2C3CCC(O3)C12 |
| Inchi Key | RJXMWQSSXZMNIT-OLHMAJIHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | palasonin |
| Esol Class | Very soluble |
| Functional Groups | COC, O=C1CCC(=O)O1 |
| Compound Name | Palasonin |
| Exact Mass | 182.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 182.058 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 182.17 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H10O4/c1-9-5-3-2-4(12-5)6(9)7(10)13-8(9)11/h4-6H,2-3H2,1H3/t4-,5+,6+,9+/m1/s1 |
| Smiles | C[C@]12[C@@H]3CC[C@H]([C@H]1C(=O)OC2=O)O3 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Butea Monosperma (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788171360536; ISBN:9788172360481; ISBN:9788185042053; ISBN:9788185042084; The Unani Pharmacopoeia of India Part-1 Volume-2