[(1S,3S,4R,4aR,8R,8aS)-3-hydroxy-3,4,8a-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[1,2,4a,5,6,7-hexahydronaphthalene-8,2'-oxirane]-1-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 50908025
Connections displayed (default: 10).
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| Topological Polar Surface Area | 85.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 918.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,3S,4R,4aR,8R,8aS)-3-hydroxy-3,4,8a-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[1,2,4a,5,6,7-hexahydronaphthalene-8,2'-oxirane]-1-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C29H36O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XUCHSKQSPPPTKL-DASRDWRSSA-N |
| Fcsp3 | 0.5862068965517241 |
| Logs | -4.84 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.859 |
| Compound Name | [(1S,3S,4R,4aR,8R,8aS)-3-hydroxy-3,4,8a-trimethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]spiro[1,2,4a,5,6,7-hexahydronaphthalene-8,2'-oxirane]-1-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 480.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.251 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 480.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.1494833428571445 |
| Inchi | InChI=1S/C29H36O6/c1-26(15-13-21-16-25(31)33-18-21)22-10-7-14-29(19-34-29)28(22,3)23(17-27(26,2)32)35-24(30)12-11-20-8-5-4-6-9-20/h4-6,8-9,11-12,16,22-23,32H,7,10,13-15,17-19H2,1-3H3/b12-11+/t22-,23+,26-,27+,28+,29+/m1/s1 |
| Smiles | C[C@@]1(C[C@@H]([C@@]2([C@@H]([C@@]1(C)CCC3=CC(=O)OC3)CCC[C@]24CO4)C)OC(=O)/C=C/C5=CC=CC=C5)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cirsium Setosum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Maackia Amurensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Senna Alexandrina (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Uncaria Lanosa (Plant) Rel Props:Source_db:cmaup_ingredients