Dihydroteugin
PubChem CID: 76326813
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| Compound Synonyms | DIHYDROTEUGIN, CHEMBL2269675 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 106.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC23CCCC4(CC(C5CCCC5)CC4C)C2CCCC13 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | O[C@@H]CCC=O)OC[C@@]5[C@H]C9)[C@@]C[C@H]OC5=O)))cccoc5)))))))[C@@H]C[C@H]6O)))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1OCC23CCCC4(CC(C5CCOC5)OC4O)C2CCCC13 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 665.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (5S,5'S,6aS,7R,8R,10R,10aR)-5'-(furan-3-yl)-5,10-dihydroxy-8-methylspiro[3a,4,5,6,6a,8,9,10-octahydro-1H-benzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H24O7 |
| Scaffold Graph Node Bond Level | O=C1OCC23CCCC4(CC(c5ccoc5)OC4=O)C2CCCC13 |
| Inchi Key | UOZUIVKIXLXTEP-QCXQQDLDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | dihydroteugin |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)=O, coc |
| Compound Name | Dihydroteugin |
| Exact Mass | 376.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 376.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H24O7/c1-10-4-16(22)20-9-26-17(23)13(20)5-12(21)6-15(20)19(10)7-14(27-18(19)24)11-2-3-25-8-11/h2-3,8,10,12-16,21-22H,4-7,9H2,1H3/t10-,12-,13?,14+,15-,16-,19-,20+/m1/s1 |
| Smiles | C[C@@H]1C[C@H]([C@@]23COC(=O)C2C[C@H](C[C@@H]3[C@@]14C[C@H](OC4=O)C5=COC=C5)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Teucrium Chamaedrys (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042114; ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Teucrium Scordium (Plant) Rel Props:Reference:ISBN:9788185042138