(1S,2R,4R,12S,15S,18R)-14,14,18-trimethyl-5,13-diazahexacyclo[13.3.1.02,13.04,12.04,18.06,11]nonadeca-6,8,10-trien-16-one
| Internal ID | 2ed4171f-09a6-439e-af15-6aa2db360b21 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | (1S,2R,4R,12S,15S,18R)-14,14,18-trimethyl-5,13-diazahexacyclo[13.3.1.02,13.04,12.04,18.06,11]nonadeca-6,8,10-trien-16-one |
| SMILES (Canonical) | CC1(C2CC3C4N1C5C6=CC=CC=C6NC5(C4)C3(CC2=O)C)C |
| SMILES (Isomeric) | C[C@@]12CC(=O)[C@H]3C[C@@H]1[C@H]4C[C@]25[C@@H](N4C3(C)C)C6=CC=CC=C6N5 |
| InChI | InChI=1S/C20H24N2O/c1-18(2)13-8-12-15-9-20(19(12,3)10-16(13)23)17(22(15)18)11-6-4-5-7-14(11)21-20/h4-7,12-13,15,17,21H,8-10H2,1-3H3/t12-,13-,15-,17+,19-,20+/m1/s1 |
| InChI Key | PWDJTEKEZQUXQT-OWZJPITLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H24N2O |
| Molecular Weight | 308.40 g/mol |
| Exact Mass | 308.188863393 g/mol |
| Topological Polar Surface Area (TPSA) | 32.30 Ų |
| XlogP | 2.60 |
| SCHEMBL2684573 |
| BDBM50508935 |
![2D Structure of (1S,2R,4R,12S,15S,18R)-14,14,18-trimethyl-5,13-diazahexacyclo[13.3.1.02,13.04,12.04,18.06,11]nonadeca-6,8,10-trien-16-one](https://plantaedb.com/storage/docs/compounds/2023/11/66f50550-8637-11ee-a550-f967d2a57614.jpg "2D Structure of (1S,2R,4R,12S,15S,18R)-14,14,18-trimethyl-5,13-diazahexacyclo[13.3.1.02,13.04,12.04,18.06,11]nonadeca-6,8,10-trien-16-one")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.45% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.39% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.04% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.80% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.40% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.22% | 97.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.77% | 93.40% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 90.08% | 92.97% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.93% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.31% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.71% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.11% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.21% | 97.14% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 81.56% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.85% | 99.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.24% | 94.62% |
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.
| Aristotelia australasica |
| Aristotelia chilensis |
| PubChem | 25085910 |
| LOTUS | LTS0085086 |
| wikiData | Q105215771 |