1-O-Acetylmethyl Rocaglate
PubChem CID: 44575584
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| Compound Synonyms | 1-O-acetylmethyl rocaglate, (1R,2R,3S,3aR,8bS)-1-acetyloxy-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta(b)(1)benzofuran-2-carboxylic acid, (1R,2R,3S,3aR,8bS)-1-acetyloxy-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid, CHEMBL517992 |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 866.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1R,2R,3S,3aR,8bS)-1-acetyloxy-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C29H28O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XGFHSPORRWHGPC-IDAMAFBJSA-N |
| Fcsp3 | 0.3103448275862069 |
| Logs | -4.241 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.987 |
| Compound Name | 1-O-Acetylmethyl Rocaglate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.173 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 520.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.723137115789474 |
| Inchi | InChI=1S/C29H28O9/c1-16(30)37-26-23(27(31)32)24(17-8-6-5-7-9-17)29(18-10-12-19(34-2)13-11-18)28(26,33)25-21(36-4)14-20(35-3)15-22(25)38-29/h5-15,23-24,26,33H,1-4H3,(H,31,32)/t23-,24-,26-,28+,29+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H]([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)C(=O)O |
| 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