[(11S,12S,17S)-12-[(1R)-1-hydroxyethyl]-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraen-10-ylidene]-methoxymethanolate
Internal ID | 96ac9a34-305f-44e9-97ae-89973b164f22 |
Taxonomy | Alkaloids and derivatives > Strychnos alkaloids |
IUPAC Name | [(11S,12S,17S)-12-[(1R)-1-hydroxyethyl]-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraen-10-ylidene]-methoxymethanolate |
SMILES (Canonical) | CC(C1C[N+]2(CCC34C2CC1C(=C([O-])OC)C3=NC5=CC=CC=C45)C)O |
SMILES (Isomeric) | C[C@H]([C@@H]1C[N+]2(CCC34[C@@H]2C[C@@H]1C(=C([O-])OC)C3=NC5=CC=CC=C45)C)O |
InChI | InChI=1S/C21H26N2O3/c1-12(24)14-11-23(2)9-8-21-15-6-4-5-7-16(15)22-19(21)18(20(25)26-3)13(14)10-17(21)23/h4-7,12-14,17,24H,8-11H2,1-3H3/t12-,13+,14+,17+,21?,23?/m1/s1 |
InChI Key | MWWSQCMVKUHOFF-HAPGBMRVSA-N |
Popularity | 0 references in papers |
Molecular Formula | C21H26N2O3 |
Molecular Weight | 354.40 g/mol |
Exact Mass | 354.19434270 g/mol |
Topological Polar Surface Area (TPSA) | 64.90 Ų |
XlogP | 2.10 |
There are no found synonyms. |
![2D Structure of [(11S,12S,17S)-12-[(1R)-1-hydroxyethyl]-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraen-10-ylidene]-methoxymethanolate 2D Structure of [(11S,12S,17S)-12-[(1R)-1-hydroxyethyl]-14-methyl-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraen-10-ylidene]-methoxymethanolate](https://plantaedb.com/storage/docs/compounds/2023/11/aba69bb0-86c2-11ee-b239-d57e64cc3db2.jpg)
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 | 98.49% | 85.14% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.12% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.69% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.29% | 94.45% |
CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 90.70% | 93.81% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 90.47% | 94.08% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.97% | 94.62% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 88.92% | 100.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.35% | 95.56% |
CHEMBL2535 | P11166 | Glucose transporter | 88.33% | 98.75% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.81% | 97.09% |
CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 85.79% | 94.97% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.95% | 95.83% |
CHEMBL4072 | P07858 | Cathepsin B | 84.71% | 93.67% |
CHEMBL240 | Q12809 | HERG | 84.63% | 89.76% |
CHEMBL2581 | P07339 | Cathepsin D | 84.52% | 98.95% |
CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.34% | 94.23% |
CHEMBL5028 | O14672 | ADAM10 | 82.21% | 97.50% |
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.
Alstonia angustifolia |
PubChem | 163185602 |
LOTUS | LTS0079883 |
wikiData | Q105173833 |