(+)-Chimonanthine
PubChem CID: 442058
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | (+)-chimonanthine, Chimonanthine, CHEBI:38953, (3aR,8bR)-8b-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole, (3aR,3a'R,8aR,8a'R)-1,1'-dimethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole, (3aR,3a'R,8aR,8a'R)-1,1'-dimethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo(2,3-b)indole, (3aR,8bR)-8b-((3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo(2,3-b)indol-8b-yl)-3-methyl-1,2,3a,4-tetrahydropyrrolo(2,3-b)indole, CHEMBL464977, E88764, Q27118050 |
|---|---|
| Topological Polar Surface Area | 30.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 530.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3aR,8bR)-8b-[(3aR,8bR)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C22H26N4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HOYXPMHLHJOGHD-CZYKHXBRSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -4.338 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.607 |
| Compound Name | (+)-Chimonanthine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.216 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 346.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.733302061538462 |
| Inchi | InChI=1S/C22H26N4/c1-25-13-11-21(15-7-3-5-9-17(15)23-19(21)25)22-12-14-26(2)20(22)24-18-10-6-4-8-16(18)22/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20-,21+,22+/m1/s1 |
| Smiles | CN1CC[C@]2([C@@H]1NC3=CC=CC=C32)[C@]45CCN([C@H]4NC6=CC=CC=C56)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rosa Sericea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all