Methyl 8B-Omethylrocaglate
PubChem CID: 21670099
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| Compound Synonyms | Methyl 8B-Omethylrocaglate, methyl (1R,2R,3S,3aR,8bS)-1-hydroxy-6,8,8b-trimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta(b)(1)benzofuran-2-carboxylate, methyl (1R,2R,3S,3aR,8bS)-1-hydroxy-6,8,8b-trimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate, CHEMBL2331812 |
|---|---|
| Topological Polar Surface Area | 92.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 793.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | Q04206 |
| Iupac Name | methyl (1R,2R,3S,3aR,8bS)-1-hydroxy-6,8,8b-trimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C29H30O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OAKWLIZTUWAJDM-IDAMAFBJSA-N |
| Fcsp3 | 0.3448275862068966 |
| Logs | -1.886 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.116 |
| Compound Name | Methyl 8B-Omethylrocaglate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 506.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 506.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.175116200000001 |
| Inchi | InChI=1S/C29H30O8/c1-32-19-13-11-18(12-14-19)28-24(17-9-7-6-8-10-17)23(27(31)35-4)26(30)29(28,36-5)25-21(34-3)15-20(33-2)16-22(25)37-28/h6-16,23-24,26,30H,1-5H3/t23-,24-,26-,28+,29+/m1/s1 |
| Smiles | COC1=CC=C(C=C1)[C@]23[C@@H]([C@H]([C@H]([C@]2(C4=C(O3)C=C(C=C4OC)OC)OC)O)C(=O)OC)C5=CC=CC=C5 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Perviridis (Plant) Rel Props:Source_db:npass_chem_all