1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R,3S)-2,3-dihydroxy-2-(4-methylpentyl)butanedioate
| Internal ID | d25c5e45-007b-45de-be5d-4f9e7820e5ea |
| Taxonomy | Alkaloids and derivatives > Cephalotaxus alkaloids |
| IUPAC Name | 1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R,3S)-2,3-dihydroxy-2-(4-methylpentyl)butanedioate |
| SMILES (Canonical) | CC(C)CCCC(C(C(=O)OC)O)(C(=O)OC1C2C3=CC4=C(C=C3CCN5C2(CCC5)C=C1OC)OCO4)O |
| SMILES (Isomeric) | CC(C)CCC[C@@]([C@@H](C(=O)OC)O)(C(=O)O[C@H]1[C@H]2C3=CC4=C(C=C3CCN5[C@@]2(CCC5)C=C1OC)OCO4)O |
| InChI | InChI=1S/C29H39NO9/c1-17(2)7-5-10-29(34,25(31)26(32)36-4)27(33)39-24-22(35-3)15-28-9-6-11-30(28)12-8-18-13-20-21(38-16-37-20)14-19(18)23(24)28/h13-15,17,23-25,31,34H,5-12,16H2,1-4H3/t23-,24-,25-,28+,29-/m1/s1 |
| InChI Key | YVQZPPMOICERRA-JYXIKEANSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H39NO9 |
| Molecular Weight | 545.60 g/mol |
| Exact Mass | 545.26248182 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 1.80 |
| There are no found synonyms. |
![2D Structure of 1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R,3S)-2,3-dihydroxy-2-(4-methylpentyl)butanedioate](https://plantaedb.com/storage/docs/compounds/2023/11/551bb3c0-87c6-11ee-8770-1907b937f3da.jpg "2D Structure of 1-O-[(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] 4-O-methyl (2R,3S)-2,3-dihydroxy-2-(4-methylpentyl)butanedioate")
| 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 | 99.53% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.39% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.36% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.73% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.80% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.16% | 90.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 94.12% | 92.62% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.53% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.81% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.77% | 85.14% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 88.95% | 96.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.68% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.98% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.41% | 89.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 86.34% | 93.18% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.16% | 89.50% |
| CHEMBL5028 | O14672 | ADAM10 | 86.13% | 97.50% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.04% | 98.10% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.41% | 91.03% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.17% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.71% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.44% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.84% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.45% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.29% | 94.33% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.95% | 94.78% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.73% | 97.50% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.15% | 90.24% |
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.
| There are no matching plants. |
| PubChem | 10506759 |
| LOTUS | LTS0066378 |
| wikiData | Q105365861 |