methyl (E)-2-[(6'R,7'S)-6'-ethenyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate
PubChem CID: 5316103
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| Compound Synonyms | AKOS032947817 |
|---|---|
| Topological Polar Surface Area | 67.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 690.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (E)-2-[(6'R,7'S)-6'-ethenyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C22H26N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MUVGVMUWMAGNSY-QCJVZUPCSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -3.18 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.384 |
| Compound Name | methyl (E)-2-[(6'R,7'S)-6'-ethenyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 382.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.189 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 382.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.5392234285714292 |
| Inchi | InChI=1S/C22H26N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h4-8,13-15,19H,1,9-12H2,2-3H3,(H,23,26)/b16-13+/t14-,15-,19?,22?/m0/s1 |
| Smiles | CO/C=C(\[C@H]1CC2C3(CCN2C[C@@H]1C=C)C4=CC=CC=C4NC3=O)/C(=O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Incisa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Peucedanum Rubricaule (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Uncaria Attenuata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Uncaria Borneensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Uncaria Lanosa (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Uncaria Longiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Uncaria Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Uncaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients