[(3R,7R,9S,10R)-4-methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-9-yl] 3-hydroxybutanoate
| Internal ID | 0733ab89-0ac8-4727-b99f-846ee12a1154 |
| Taxonomy | Alkaloids and derivatives > Amaryllidaceae alkaloids > Homolycorine-type amaryllidaceae alkaloids |
| IUPAC Name | [(3R,7R,9S,10R)-4-methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-9-yl] 3-hydroxybutanoate |
| SMILES (Canonical) | CC(CC(=O)OC1CC2CCN(C2C3C1OC(=O)C4=CC5=C(C=C34)OCO5)C)O |
| SMILES (Isomeric) | CC(CC(=O)O[C@H]1C[C@H]2CCN([C@H]2C3[C@H]1OC(=O)C4=CC5=C(C=C34)OCO5)C)O |
| InChI | InChI=1S/C21H25NO7/c1-10(23)5-17(24)28-16-6-11-3-4-22(2)19(11)18-12-7-14-15(27-9-26-14)8-13(12)21(25)29-20(16)18/h7-8,10-11,16,18-20,23H,3-6,9H2,1-2H3/t10?,11-,16+,18?,19-,20+/m1/s1 |
| InChI Key | QYVZOJWDWWFSQK-FSSNJVJCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H25NO7 |
| Molecular Weight | 403.40 g/mol |
| Exact Mass | 403.16310214 g/mol |
| Topological Polar Surface Area (TPSA) | 94.50 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of [(3R,7R,9S,10R)-4-methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-9-yl] 3-hydroxybutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/72f3de60-86f3-11ee-a9c9-8756a86c367c.jpg "2D Structure of [(3R,7R,9S,10R)-4-methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-9-yl] 3-hydroxybutanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.73% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.61% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.14% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.67% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.57% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.18% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.65% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.46% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.89% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.71% | 97.25% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.09% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.18% | 86.33% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 86.01% | 90.24% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.80% | 99.23% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.64% | 89.50% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.97% | 95.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.82% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.80% | 90.71% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.52% | 96.47% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.46% | 96.38% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.30% | 98.75% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 80.27% | 95.58% |
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.
| Clivia nobilis |
| PubChem | 163022268 |
| LOTUS | LTS0122030 |
| wikiData | Q105230877 |