Teuscordinon
PubChem CID: 21123660
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| Compound Synonyms | Teuscordinon, Teuscordinone, 76902-35-7, Spiro(furan-3(2H),7'(8'H)-(1H)naphtho(1,8a-c)furan)-2,3',10'(5'H,9'H)-trione, 5-(3-furanyl)-4,5,6',6'a-tetrahydro-8'-methyl-, (3R,5S,6'aS,8'R,10'aR)-, CHEMBL2269677 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 82.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC23C(C)CCC4(CC(C5CCCC5)CC4C)C2CCCC13 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | O=COC[C@]C5=CCC[C@@H]6[C@][C@@H]CC%10=O)))C))C[C@H]OC5=O)))ccocc5 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1OCC23C(O)CCC4(CC(C5CCOC5)OC4O)C2CCCC13 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 726.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (5'S,6aS,7R,8R,10aR)-5'-(furan-3-yl)-8-methylspiro[1,5,6,6a,8,9-hexahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2',3,10-trione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H20O6 |
| Scaffold Graph Node Bond Level | O=C1OCC23C(=O)CCC4(CC(c5ccoc5)OC4=O)C2CCC=C13 |
| Inchi Key | XDLLWFPVEHRTIN-XHMIZYAZSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | teuscordinon, teuscordinone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CC=C1CCOC1=O, COC(C)=O, coc |
| Compound Name | Teuscordinon |
| Exact Mass | 356.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 356.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H20O6/c1-11-7-16(21)20-10-25-17(22)13(20)3-2-4-15(20)19(11)8-14(26-18(19)23)12-5-6-24-9-12/h3,5-6,9,11,14-15H,2,4,7-8,10H2,1H3/t11-,14+,15-,19-,20+/m1/s1 |
| Smiles | C[C@@H]1CC(=O)[C@@]23COC(=O)C2=CCC[C@@H]3[C@@]14C[C@H](OC4=O)C5=COC=C5 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
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