Methyl 1-Formyloxyrocaglate
PubChem CID: 10839697
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| Compound Synonyms | Methyl 1-Formyloxyrocaglate, 1-O-formylaglafoline, CHEMBL558707, methyl (1R,2R,3S,3aR,8bS)-1-formyloxy-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 838.0 |
| 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-formyloxy-8b-hydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C29H28O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HMAGEEKSMOZIOP-IDAMAFBJSA-N |
| Fcsp3 | 0.3103448275862069 |
| Logs | -5.017 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.413 |
| Compound Name | Methyl 1-Formyloxyrocaglate |
| 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 | -4.871337115789475 |
| Inchi | InChI=1S/C29H28O9/c1-33-19-12-10-18(11-13-19)29-24(17-8-6-5-7-9-17)23(27(31)36-4)26(37-16-30)28(29,32)25-21(35-3)14-20(34-2)15-22(25)38-29/h5-16,23-24,26,32H,1-4H3/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)O)OC=O)C(=O)OC)C5=CC=CC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Dasyclada (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Aglaia Perviridis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ammodendron Karelinii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Citrus Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Duguetia Chrysocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Erophaca Baetica (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Phaseolus Coccineus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Pinus Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Pyrola Media (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Sechium Edule (Plant) Rel Props:Source_db:npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Senecio Asper (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all