methyl (1S,9S,11S,12E,18S)-12-ethylidene-18-(hydroxymethyl)-8,15-diazapentacyclo[9.6.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate
| Internal ID | 6e41b2f8-d974-46c6-b785-27ec4a9a3611 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | methyl (1S,9S,11S,12E,18S)-12-ethylidene-18-(hydroxymethyl)-8,15-diazapentacyclo[9.6.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate |
| SMILES (Canonical) | CC=C1CCN2CCC34C2(CC1C3(CO)C(=O)OC)NC5=CC=CC=C45 |
| SMILES (Isomeric) | C/C=C/1\CCN2CC[C@@]34[C@@]2(C[C@@H]1[C@]3(CO)C(=O)OC)NC5=CC=CC=C45 |
| InChI | InChI=1S/C21H26N2O3/c1-3-14-8-10-23-11-9-20-15-6-4-5-7-17(15)22-21(20,23)12-16(14)19(20,13-24)18(25)26-2/h3-7,16,22,24H,8-13H2,1-2H3/b14-3+/t16-,19+,20-,21-/m0/s1 |
| InChI Key | XIILJJFJGOTIAO-WTHQATASSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H26N2O3 |
| Molecular Weight | 354.40 g/mol |
| Exact Mass | 354.19434270 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 1.80 |
| There are no found synonyms. |
![2D Structure of methyl (1S,9S,11S,12E,18S)-12-ethylidene-18-(hydroxymethyl)-8,15-diazapentacyclo[9.6.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/a32cd2c0-8531-11ee-aa29-4972800ebd71.jpg "2D Structure of methyl (1S,9S,11S,12E,18S)-12-ethylidene-18-(hydroxymethyl)-8,15-diazapentacyclo[9.6.1.01,9.02,7.09,15]octadeca-2,4,6-triene-18-carboxylate")
| 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 | 98.55% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.29% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.75% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.47% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.56% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.02% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 88.00% | 97.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.90% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.53% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.93% | 93.03% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.59% | 95.83% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.89% | 91.07% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.50% | 98.59% |
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.
| Kopsia singapurensis |
| PubChem | 163186011 |
| LOTUS | LTS0217752 |
| wikiData | Q105328500 |