1-O-Acetylrocaglaol
PubChem CID: 11363545
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| Compound Synonyms | 1-O-acetylrocaglaol, ((1R,3S,3aR,8bS)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta(b)(1)benzofuran-1-yl) acetate, [(1R,3S,3aR,8bS)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl] acetate, CHEMBL476922 |
|---|---|
| Topological Polar Surface Area | 83.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 746.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1R,3S,3aR,8bS)-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C28H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CGFKKPRGWNMNFP-CEYYOHNYSA-N |
| Fcsp3 | 0.3214285714285714 |
| Logs | -5.572 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.649 |
| Compound Name | 1-O-Acetylrocaglaol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 476.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.069226428571431 |
| Inchi | InChI=1S/C28H28O7/c1-17(29)34-25-16-22(18-8-6-5-7-9-18)28(19-10-12-20(31-2)13-11-19)27(25,30)26-23(33-4)14-21(32-3)15-24(26)35-28/h5-15,22,25,30H,16H2,1-4H3/t22-,25+,27+,28-/m0/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@H]([C@]2([C@@]1(C3=C(O2)C=C(C=C3OC)OC)O)C4=CC=C(C=C4)OC)C5=CC=CC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Rubiginosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all