[(1R,2R,6S,8S,10R,12R)-8-methyl-3-methylidene-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-12-yl] acetate
PubChem CID: 44398226
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| Compound Synonyms | CHEMBL424997 |
|---|---|
| Topological Polar Surface Area | 91.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 693.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,2R,6S,8S,10R,12R)-8-methyl-3-methylidene-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-12-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C17H18O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SLIMCFUYVZKJTC-WFTXNEMLSA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -3.231 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.662 |
| Compound Name | [(1R,2R,6S,8S,10R,12R)-8-methyl-3-methylidene-4,14-dioxo-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-en-12-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 334.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 334.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2848088 |
| Inchi | InChI=1S/C17H18O7/c1-7-14-11-4-9(16(20)22-11)10(21-8(2)18)5-13-17(3,24-13)6-12(14)23-15(7)19/h4,10-14H,1,5-6H2,2-3H3/t10-,11-,12+,13-,14+,17+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@H]2[C@@](O2)(C[C@H]3[C@H]([C@H]4C=C1C(=O)O4)C(=C)C(=O)O3)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Polyschistum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Coptis Trifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Garcinia Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients