(-)-Calycanthidine
| Internal ID | b50469b3-0559-4eb3-88ff-cbbf38bd5975 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | (3aR,8bS)-8b-[(3aS,8bS)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole |
| SMILES (Canonical) | CN1CCC2(C1NC3=CC=CC=C32)C45CCN(C4N(C6=CC=CC=C56)C)C |
| SMILES (Isomeric) | CN1CC[C@@]2([C@H]1NC3=CC=CC=C32)[C@@]45CCN([C@@H]4N(C6=CC=CC=C56)C)C |
| InChI | InChI=1S/C23H28N4/c1-25-14-12-22(16-8-4-6-10-18(16)24-20(22)25)23-13-15-26(2)21(23)27(3)19-11-7-5-9-17(19)23/h4-11,20-21,24H,12-15H2,1-3H3/t20-,21+,22+,23+/m0/s1 |
| InChI Key | GSQUXSFTXJRLQJ-WBADGQHESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H28N4 |
| Molecular Weight | 360.50 g/mol |
| Exact Mass | 360.23139691 g/mol |
| Topological Polar Surface Area (TPSA) | 21.80 Ų |
| XlogP | 4.10 |
| (3aS,3a'S,8aR,8a'S)-1,1',8-trimethyl-2,2',3,3',8,8',8a,8a'-octahydro-1H,1'H-3a,3a'-bipyrrolo[2,3-b]indole |
| CHEBI:38969 |
| Q27118066 |
| (3aR,8bS)-8b-[(3aS,8bS)-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.11% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.90% | 94.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.78% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.86% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.86% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.84% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.78% | 90.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.77% | 93.40% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 85.62% | 96.25% |
| CHEMBL5028 | O14672 | ADAM10 | 85.01% | 97.50% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 84.53% | 96.39% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 82.76% | 90.71% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.57% | 93.04% |
| CHEMBL238 | Q01959 | Dopamine transporter | 80.93% | 95.88% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.79% | 86.33% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.32% | 88.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Chimonanthus praecox |
| PubChem | 16722158 |
| LOTUS | LTS0228491 |
| wikiData | Q27118066 |