methyl (1S,2R,5S,6R,9S,10S,13R,19R)-2-hydroxy-5,9-dimethyl-20-oxa-3-azaheptacyclo[11.5.2.13,10.01,9.02,6.013,19.016,19]henicos-16-ene-17-carboxylate
| Internal ID | 60dac63d-e216-444e-aa4d-337748674ced |
| Taxonomy | Organoheterocyclic compounds > Azaspirodecane derivatives |
| IUPAC Name | methyl (1S,2R,5S,6R,9S,10S,13R,19R)-2-hydroxy-5,9-dimethyl-20-oxa-3-azaheptacyclo[11.5.2.13,10.01,9.02,6.013,19.016,19]henicos-16-ene-17-carboxylate |
| SMILES (Canonical) | CC1CN2CC3CCC45CCC6=C(CC7(C64O5)C3(CCC1C72O)C)C(=O)OC |
| SMILES (Isomeric) | C[C@@H]1CN2C[C@H]3CC[C@@]45CCC6=C(C[C@@]7([C@]64O5)[C@]3(CC[C@H]1[C@@]72O)C)C(=O)OC |
| InChI | InChI=1S/C23H31NO4/c1-13-11-24-12-14-4-8-20-9-6-17-15(18(25)27-3)10-21(22(17,20)28-20)19(14,2)7-5-16(13)23(21,24)26/h13-14,16,26H,4-12H2,1-3H3/t13-,14-,16-,19+,20-,21+,22+,23-/m1/s1 |
| InChI Key | BJFLVMROQKHALJ-UQAUQSQVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H31NO4 |
| Molecular Weight | 385.50 g/mol |
| Exact Mass | 385.22530847 g/mol |
| Topological Polar Surface Area (TPSA) | 62.30 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of methyl (1S,2R,5S,6R,9S,10S,13R,19R)-2-hydroxy-5,9-dimethyl-20-oxa-3-azaheptacyclo[11.5.2.13,10.01,9.02,6.013,19.016,19]henicos-16-ene-17-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/661d82a0-83aa-11ee-a6ce-51fcb3f7739e.jpg "2D Structure of methyl (1S,2R,5S,6R,9S,10S,13R,19R)-2-hydroxy-5,9-dimethyl-20-oxa-3-azaheptacyclo[11.5.2.13,10.01,9.02,6.013,19.016,19]henicos-16-ene-17-carboxylate")
| 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 | 98.54% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.56% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.38% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.16% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.28% | 91.19% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.05% | 96.43% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.62% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.34% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.08% | 99.23% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.07% | 97.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.86% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.73% | 97.25% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.29% | 92.94% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.73% | 91.07% |
| CHEMBL5028 | O14672 | ADAM10 | 81.70% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.62% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.34% | 82.69% |
| CHEMBL1859 | O95180 | Voltage-gated T-type calcium channel alpha-1H subunit | 80.31% | 98.57% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.11% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.05% | 100.00% |
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.
| Daphniphyllum calycinum |
| PubChem | 25135428 |
| LOTUS | LTS0129313 |
| wikiData | Q104937057 |