18,19-Dihydrocorynantheine
PubChem CID: 5351579
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| Compound Synonyms | Dihydrocorynantheine, 18,19-Dihydrocorynantheine, methyl (Z)-2-[(2S,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate, 4684-43-9, CHEMBL1668781, NMLUOJBSAYAYEM-CPHCKLLXSA-N, AKOS037515117, FS-8023, C16953 |
|---|---|
| Topological Polar Surface Area | 54.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 578.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (Z)-2-[(2S,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C22H28N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NMLUOJBSAYAYEM-CPHCKLLXSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.891 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.927 |
| Compound Name | 18,19-Dihydrocorynantheine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 368.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.21 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 368.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.208424066666667 |
| Inchi | InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13-/t14-,17-,20-/m0/s1 |
| Smiles | CC[C@H]1CN2CCC3=C([C@@H]2C[C@@H]1/C(=C/OC)/C(=O)OC)NC4=CC=CC=C34 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients