Prismatomerin
PubChem CID: 23625548
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| Compound Synonyms | prismatomerin, methyl (1S,4S,8R,10S,11E,14S)-11-[(4-hydroxyphenyl)methylidene]-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate, methyl (1S,4S,8R,10S,11E,14S)-11-((4-hydroxyphenyl)methylidene)-12-oxo-7,9,13-trioxatetracyclo(6.5.1.01,10.04,14)tetradeca-2,5-diene-5-carboxylate, CHEMBL250261 |
|---|---|
| Topological Polar Surface Area | 91.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 773.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1S,4S,8R,10S,11E,14S)-11-[(4-hydroxyphenyl)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 | 1.7 |
| Molecular Formula | C20H16O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CAASUWFDLSGDTI-WEZSCGFBSA-N |
| Fcsp3 | 0.3 |
| Logs | -3.808 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.452 |
| Compound Name | Prismatomerin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 368.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 368.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1611586444444453 |
| Inchi | InChI=1S/C20H16O7/c1-24-17(22)14-9-25-19-15-12(14)6-7-20(15)16(26-19)13(18(23)27-20)8-10-2-4-11(21)5-3-10/h2-9,12,15-16,19,21H,1H3/b13-8+/t12-,15-,16+,19-,20+/m1/s1 |
| Smiles | COC(=O)C1=CO[C@H]2[C@H]3[C@@H]1C=C[C@@]34[C@@H](O2)/C(=C\C5=CC=C(C=C5)O)/C(=O)O4 |
| 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