Tithofolinolide
PubChem CID: 10938482
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| Compound Synonyms | tithofolinolide, SCHEMBL984134, CHEMBL464698, UABMYELNJDXARW-SYUVKRIKSA-, [(3aR,4R,5aR,6R,8S,9S,9aS,9bS)-8-acetyloxy-6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate, InChI=1/C21H30O8/c1-9(2)18(24)28-12-8-20(5)13(23)7-14(27-11(4)22)21(6,26)17(20)16-15(12)10(3)19(25)29-16/h9,12-17,23,26H,3,7-8H2,1-2,4-6H3/t12-,13-,14+,15-,16+,17-,20+,21-/m1/s1 |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 745.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3aR,4R,5aR,6R,8S,9S,9aS,9bS)-8-acetyloxy-6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C21H30O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UABMYELNJDXARW-SYUVKRIKSA-N |
| Fcsp3 | 0.7619047619047619 |
| Logs | -2.842 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.969 |
| Compound Name | Tithofolinolide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 410.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 410.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.113270600000001 |
| Inchi | InChI=1S/C21H30O8/c1-9(2)18(24)28-12-8-20(5)13(23)7-14(27-11(4)22)21(6,26)17(20)16-15(12)10(3)19(25)29-16/h9,12-17,23,26H,3,7-8H2,1-2,4-6H3/t12-,13-,14+,15-,16+,17-,20+,21-/m1/s1 |
| Smiles | CC(C)C(=O)O[C@@H]1C[C@]2([C@@H](C[C@@H]([C@@]([C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)(C)O)OC(=O)C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tithonia Diversifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all