8beta-Ethoxyeremophil-3,7(11)-diene-8alpha,12
PubChem CID: 16109806
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| Compound Synonyms | CHEMBL373619, 8beta-Ethoxyeremophil-3,7(11)-diene-8alpha,12, 6alpha,15-diolide |
|---|---|
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 645.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,6S,8R,15S)-6-ethoxy-3,15-dimethyl-5,14-dioxatetracyclo[6.6.1.02,6.012,15]pentadeca-2,11-diene-4,13-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C17H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WNKFDRIAIQEEOT-RBKFWEOPSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -4.088 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.293 |
| Compound Name | 8beta-Ethoxyeremophil-3,7(11)-diene-8alpha,12, 6alpha,15-diolide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 304.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 304.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8045204 |
| Inchi | InChI=1S/C17H20O5/c1-4-20-17-8-10-6-5-7-11-15(19)21-13(16(10,11)3)12(17)9(2)14(18)22-17/h7,10,13H,4-6,8H2,1-3H3/t10-,13+,16+,17+/m1/s1 |
| Smiles | CCO[C@]12C[C@H]3CCC=C4[C@]3([C@H](C1=C(C(=O)O2)C)OC4=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligularia Lapathifolia (Plant) Rel Props:Source_db:cmaup_ingredients