(-)-Chimonanthine
PubChem CID: 3083909
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| Compound Synonyms | Chimonanthine, Chimonanthin, 5545-89-1, 1-Demethylcalycanthidine, (-)-Chimonanthine, Calycanthidine, 1-demethyl-, UNII-97C4UE479O, 97C4UE479O, (3aS,8bS)-8b-[(3aS,8bS)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole, L-Chimonanthine, (3aS,3a'S,8aS,8a'S)-1,1'-dimethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole, CHIMONANTHINE [MI], CHEBI:87, DTXSID50204016, HY-N5118, AKOS040760324, FS-7168, NCGC00488812-01, DA-72148, CS-0032434, NS00094720, C09133, Q27105228, 3A,3'A(1H,1'H)-BIPYRROLO(2,3-B)INDOLE, 2,2',3,3',8,8',8A,8'A-OCTAHYDRO-1,1'-DIMETHYL-, (3AS,3'AS,8AS,8'AS)- |
|---|---|
| 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;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3aS,8bS)-8b-[(3aS,8bS)-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-FNAHDJPLSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -4.558 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.565 |
| 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+/m0/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 Chimonanthus Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pyrola Calliantha (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pyrola Incarnata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Pyrola Japonica (Plant) Rel Props:Source_db:cmaup_ingredients