methyl (Z)-2-[(3R,6'S,7'S,8'aS)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate
PubChem CID: 53326136
Connections displayed (default: 10).
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| Compound Synonyms | SCHEMBL17531555 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 67.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | DAXYUDFNWXHGBE-KFFVICKMSA-N |
| Fcsp3 | 0.5454545454545454 |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 28.0 |
| Compound Name | methyl (Z)-2-[(3R,6'S,7'S,8'aS)-6'-ethyl-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 | 384.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.205 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 663.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 384.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (Z)-2-[(3R,6'S,7'S,8'aS)-6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl]-3-methoxyprop-2-enoate |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 1.0 |
| Esol | -3.7092226285714296 |
| Inchi | InChI=1S/C22H28N2O4/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/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13-/t14-,15+,19+,22-/m1/s1 |
| Smiles | CC[C@@H]1CN2CC[C@]3([C@@H]2C[C@@H]1/C(=C/OC)/C(=O)OC)C4=CC=CC=C4NC3=O |
| Xlogp | 2.3 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C22H28N2O4 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Attenuata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Uncaria Cordata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Uncaria Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Uncaria Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Uncaria Sessilifructus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Uncaria Sterrophylla (Plant) Rel Props:Source_db:cmaup_ingredients