methyl 2-(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: 409518
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| Compound Synonyms | Rhynchophylline, Isorhyncophylline, 76-66-4, methyl 2-(6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl)-3-methoxyprop-2-enoate, Mitrinermin, 6859-01-4, METHYL 2-{6'-ETHYL-2-OXO-3',5',6',7',8',8'A-HEXAHYDRO-1H,2'H-SPIRO[INDOLE-3,1'-INDOLIZIN]-7'-YL}-3-METHOXYPROP-2-ENOATE, DTXSID30871548, Spiro[3H-indole-3,1'(5'H)-indolizine]-7'-acetic acid,6'-ethyl-1,2,2',3',6',7',8',8'a-octahydro-a-(methoxymethylene)-2-oxo-,methyl ester, (aE,1'R,6'R,7'S,8'aS)-, DB-050096, Methyl 17-methoxy-2-oxocorynox-16-en-16-carboxylate |
|---|---|
| Topological Polar Surface Area | 67.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 663.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-(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 | 1.0 |
| Class | Indolizidines |
| Xlogp | 2.3 |
| Superclass | Organoheterocyclic compounds |
| Molecular Formula | C22H28N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DAXYUDFNWXHGBE-UHFFFAOYSA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -3.669 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.219 |
| Synonyms | Methyl 2-{6'-ethyl-2-hydroxy-3',5',6',7',8',8'a-hexahydro-2'H-spiro[indole-3,1'-indolizine]-7'-yl}-3-methoxyprop-2-enoic acid, Isorhyncophylline, Rhyncophylline, Isorhynchophylline, Rhyncophylline, (16E)-isomer, Rhyncophylline, (16E,20alpha)-isomer |
| Compound Name | methyl 2-(6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl)-3-methoxyprop-2-enoate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 384.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.205 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 384.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| 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) |
| Smiles | CCC1CN2CCC3(C2CC1C(=COC)C(=O)OC)C4=CC=CC=C4NC3=O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Indolizidines |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Uncaria Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Uncaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all