Ememogin
PubChem CID: 46883405
Connections displayed (default: 10).
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| Compound Synonyms | Ememogin, CHEMBL1080424, 105608-45-5 |
|---|---|
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 791.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,4S,6S,8R,9R,12R,13R,14R,16S,18R)-6,9,14,18-tetrahydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,11-dione |
| Prediction Hob | 1.0 |
| Xlogp | -0.8 |
| Molecular Formula | C20H26O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WTTXOCIXCSNVQR-QLNTUUFASA-N |
| Fcsp3 | 0.8 |
| Logs | -3.652 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.225 |
| Compound Name | Ememogin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 394.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 394.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7877040000000002 |
| Inchi | InChI=1S/C20H26O8/c1-7-8-4-9(21)12-19(6-8,14(7)23)16(25)27-11-5-10(22)18(2,3)13-15(24)28-17(26)20(11,12)13/h8-15,21-24H,1,4-6H2,2-3H3/t8-,9-,10+,11+,12-,13-,14-,15-,19+,20-/m1/s1 |
| Smiles | CC1([C@H](C[C@H]2[C@]3([C@@H]1[C@@H](OC3=O)O)[C@@H]4[C@@H](C[C@@H]5C[C@]4([C@@H](C5=C)O)C(=O)O2)O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Sculponeatus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Isodon Serra (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Isodon Trichocarpa (Plant) Rel Props:Source_db:cmaup_ingredients