3-o-Acetylprismatomerin
PubChem CID: 23625550
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| Compound Synonyms | 3-o-acetylprismatomerin, CHEMBL429116 |
|---|---|
| Topological Polar Surface Area | 97.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 878.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1S,4S,8R,10S,11E,14S)-11-[(4-acetyloxyphenyl)methylidene]-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C22H18O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TXIYCTDKGVURRS-BDRRLFJXSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -4.551 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.246 |
| Compound Name | 3-o-Acetylprismatomerin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 410.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 410.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.342643600000001 |
| Inchi | InChI=1S/C22H18O8/c1-11(23)28-13-5-3-12(4-6-13)9-15-18-22(30-20(15)25)8-7-14-16(19(24)26-2)10-27-21(29-18)17(14)22/h3-10,14,17-18,21H,1-2H3/b15-9+/t14-,17-,18+,21-,22+/m1/s1 |
| Smiles | CC(=O)OC1=CC=C(C=C1)/C=C/2\[C@H]3[C@@]4(C=C[C@H]5[C@@H]4[C@@H](O3)OC=C5C(=O)OC)OC2=O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Prismatomeris Tetrandra (Plant) Rel Props:Source_db:cmaup_ingredients