Neobritannilactone A
PubChem CID: 11515118
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| Compound Synonyms | NEOBRITANNILACTONE A, ((4S)-4-((3S,3aR,6R,7aR)-6-hydroxy-3,6-dimethyl-2-oxo-3,3a,7,7a-tetrahydro-1-benzofuran-5-yl)pentyl) acetate, [(4S)-4-[(3S,3aR,6R,7aR)-6-hydroxy-3,6-dimethyl-2-oxo-3,3a,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate, CHEMBL479889, 886989-99-7 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 483.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(4S)-4-[(3S,3aR,6R,7aR)-6-hydroxy-3,6-dimethyl-2-oxo-3,3a,7,7a-tetrahydro-1-benzofuran-5-yl]pentyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C17H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | URCJMQGGAZJGGL-MRJZCNKMSA-N |
| Fcsp3 | 0.7647058823529411 |
| Logs | -2.676 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.812 |
| Compound Name | Neobritannilactone A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 310.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 310.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.370118 |
| Inchi | InChI=1S/C17H26O5/c1-10(6-5-7-21-12(3)18)14-8-13-11(2)16(19)22-15(13)9-17(14,4)20/h8,10-11,13,15,20H,5-7,9H2,1-4H3/t10-,11-,13+,15+,17+/m0/s1 |
| Smiles | C[C@H]1[C@H]2C=C([C@](C[C@H]2OC1=O)(C)O)[C@@H](C)CCCOC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Britannica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all