(12S,13S)-7-methoxy-11,11-dimethyl-3,5-dioxa-11-azoniapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaen-13-ol
| Internal ID | c9c096dc-9197-4618-a857-fc844367d90a |
| Taxonomy | Alkaloids and derivatives > Aporphines > Hydroxy-7-aporphines |
| IUPAC Name | (12S,13S)-7-methoxy-11,11-dimethyl-3,5-dioxa-11-azoniapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaen-13-ol |
| SMILES (Canonical) | C[N+]1(CCC2=C3C1C(C4=CC=CC=C4C3=C5C(=C2OC)OCO5)O)C |
| SMILES (Isomeric) | C[N+]1(CCC2=C3[C@H]1[C@H](C4=CC=CC=C4C3=C5C(=C2OC)OCO5)O)C |
| InChI | InChI=1S/C20H22NO4/c1-21(2)9-8-13-14-15(19-20(18(13)23-3)25-10-24-19)11-6-4-5-7-12(11)17(22)16(14)21/h4-7,16-17,22H,8-10H2,1-3H3/q+1/t16-,17-/m0/s1 |
| InChI Key | IUUANAXXYBIVEJ-IRXDYDNUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H22NO4+ |
| Molecular Weight | 340.40 g/mol |
| Exact Mass | 340.15488318 g/mol |
| Topological Polar Surface Area (TPSA) | 47.90 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of (12S,13S)-7-methoxy-11,11-dimethyl-3,5-dioxa-11-azoniapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaen-13-ol](https://plantaedb.com/storage/docs/compounds/2023/11/f23361a0-85e2-11ee-a232-e3e842dd0d82.jpg "2D Structure of (12S,13S)-7-methoxy-11,11-dimethyl-3,5-dioxa-11-azoniapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaen-13-ol")
| 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 | 97.55% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.16% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.28% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.12% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.85% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.87% | 86.33% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 86.71% | 82.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.67% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.64% | 92.62% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.51% | 96.77% |
| CHEMBL5028 | O14672 | ADAM10 | 84.57% | 97.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.98% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.21% | 97.14% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 81.28% | 91.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.73% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.62% | 99.23% |
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.
| Duguetia odorata |
| PubChem | 16109835 |
| LOTUS | LTS0074663 |
| wikiData | Q105120830 |