Stizolicin
PubChem CID: 15089249
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| Compound Synonyms | Stizolicin, CHEMBL270307, [(1S,2R,4R,7E,10S,11R)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate |
|---|---|
| Topological Polar Surface Area | 106.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 707.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,2R,4R,7E,10S,11R)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C20H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SUXRDYUTTDFKDJ-BXDRXQDJSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.143 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.005 |
| Compound Name | Stizolicin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 378.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 378.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.253110200000001 |
| Inchi | InChI=1S/C20H26O7/c1-11-5-4-7-20(3)17(27-20)16-15(12(2)18(23)26-16)14(9-11)25-19(24)13(10-22)6-8-21/h5-6,14-17,21-22H,2,4,7-10H2,1,3H3/b11-5+,13-6+/t14-,15+,16-,17+,20+/m0/s1 |
| Smiles | C/C/1=C\CC[C@@]2([C@H](O2)[C@@H]3[C@@H]([C@H](C1)OC(=O)/C(=C/CO)/CO)C(=C)C(=O)O3)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Anthora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Diospyros Kaki (Plant) Rel Props:Source_db:cmaup_ingredients