Isoteuflifin
PubChem CID: 14163586
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| Compound Synonyms | ISOTEUFLIFIN, CHEMBL2269673 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 86.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCC3(CC(C4CCCC4)CC3C)C3CCCC1C23 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | O[C@H]CC[C@H]C=C6C=O)O[C@H]5C[C@H][C@]9C[C@H]OC5=O)))ccocc5))))))))C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Lactones |
| Scaffold Graph Node Level | OC1OC2CCC3(CC(C4CCOC4)OC3O)C3CCCC1C23 |
| Classyfire Subclass | Gamma butyrolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 669.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,5S,5'S,8S,9R,10R)-5'-(furan-3-yl)-5-hydroxy-10-methylspiro[2-oxatricyclo[6.3.1.04,12]dodec-4(12)-ene-9,3'-oxolane]-2',3-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H20O6 |
| Scaffold Graph Node Bond Level | O=C1OC2CCC3(CC(c4ccoc4)OC3=O)C3CCCC1=C23 |
| Inchi Key | HUIHUOGNNSDDIV-NFNKRDQUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | isoteuflidin |
| Esol Class | Soluble |
| Functional Groups | CC1=C(C)C(=O)OC1, CO, COC(C)=O, coc |
| Compound Name | Isoteuflifin |
| Exact Mass | 344.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 344.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H20O6/c1-9-6-13-15-11(2-3-12(20)16(15)17(21)24-13)19(9)7-14(25-18(19)22)10-4-5-23-8-10/h4-5,8-9,11-14,20H,2-3,6-7H2,1H3/t9-,11+,12+,13+,14+,19-/m1/s1 |
| Smiles | C[C@@H]1C[C@H]2C3=C([C@H](CC[C@@H]3[C@@]14C[C@H](OC4=O)C5=COC=C5)O)C(=O)O2 |
| 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:https://doi.org/10.15482/usda.adc/1239279