[(3aR,5R,5aR,6S,8R,8aR,9aR)-8a-acetyloxy-8-hydroxy-5-methyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate
PubChem CID: 73356471
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| Compound Synonyms | CHEMBL2380801, BDBM50433459 |
|---|---|
| Topological Polar Surface Area | 99.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 627.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | P01103 |
| Iupac Name | [(3aR,5R,5aR,6S,8R,8aR,9aR)-8a-acetyloxy-8-hydroxy-5-methyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C18H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XUKALFGLKSNDRK-MTCHRYQKSA-N |
| Fcsp3 | 0.7222222222222222 |
| Logs | -2.239 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.817 |
| Compound Name | [(3aR,5R,5aR,6S,8R,8aR,9aR)-8a-acetyloxy-8-hydroxy-5-methyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 352.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 352.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6364746000000006 |
| Inchi | InChI=1S/C18H24O7/c1-8-5-13-12(9(2)17(22)24-13)7-18(25-11(4)20)15(21)6-14(16(8)18)23-10(3)19/h8,12-16,21H,2,5-7H2,1,3-4H3/t8-,12-,13-,14+,15-,16-,18+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2[C@H](C[C@]3([C@H]1[C@H](C[C@H]3O)OC(=O)C)OC(=O)C)C(=C)C(=O)O2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arnica Foliosa (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Arnica Longifolia (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Arnica Mollis (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Arnica Montana (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Arnica Nevadensis (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Arnica Parryi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Arnica Sachalinensis (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Arnica Viscosa (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Chrysothamnus Parryi (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Salvia Parryi (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Turricula Parryi (Plant) Rel Props:Reference: