(12S)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,14,16,18-heptaen-13-one
| Internal ID | acbac002-185c-4006-aad6-ea08efb6570b |
| Taxonomy | Alkaloids and derivatives > Aporphines |
| IUPAC Name | (12S)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,14,16,18-heptaen-13-one |
| SMILES (Canonical) | C1OC2=C(O1)C3=C4C(C(=O)C5=CC=CC=C53)NC=CC4=C2 |
| SMILES (Isomeric) | C1OC2=C(O1)C3=C4[C@@H](C(=O)C5=CC=CC=C53)NC=CC4=C2 |
| InChI | InChI=1S/C17H11NO3/c19-16-11-4-2-1-3-10(11)14-13-9(5-6-18-15(13)16)7-12-17(14)21-8-20-12/h1-7,15,18H,8H2/t15-/m0/s1 |
| InChI Key | UUXILKDYTNRSMT-HNNXBMFYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H11NO3 |
| Molecular Weight | 277.27 g/mol |
| Exact Mass | 277.07389321 g/mol |
| Topological Polar Surface Area (TPSA) | 47.60 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of (12S)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,14,16,18-heptaen-13-one](https://plantaedb.com/storage/docs/compounds/2023/11/d1993e00-86d1-11ee-a150-ff12061e0cae.jpg "2D Structure of (12S)-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,14,16,18-heptaen-13-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.21% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.53% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.51% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.28% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.72% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.66% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.04% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.69% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.62% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.94% | 97.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.55% | 93.40% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 81.25% | 80.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.16% | 92.62% |
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.
| Magnolia obovata |
| PubChem | 162952812 |
| LOTUS | LTS0079591 |
| wikiData | Q105279639 |