methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-3a-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate
PubChem CID: 10815498
Connections displayed (default: 10).
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| Topological Polar Surface Area | 124.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 817.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-3a-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C28H28O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MKTMWKCGQTXSNC-GWNOIRNCSA-N |
| Fcsp3 | 0.3214285714285714 |
| Logs | -4.373 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.954 |
| Compound Name | methyl (1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-3a-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 508.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 508.173 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 508.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.692642600000002 |
| Inchi | InChI=1S/C28H28O9/c1-33-17-13-20(35-3)24-21(14-17)37-28(16-10-11-19(34-2)18(29)12-16)23(15-8-6-5-7-9-15)22(26(31)36-4)25(30)27(24,28)32/h5-14,22-23,25,29-30,32H,1-4H3/t22-,23-,25-,27+,28+/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)[C@]23[C@@H]([C@H]([C@H]([C@]2(C4=C(O3)C=C(C=C4OC)OC)O)O)C(=O)OC)C5=CC=CC=C5)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Odorata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ammodendron Karelinii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Citrus Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Duguetia Chrysocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Phaseolus Coccineus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Pinus Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients