[(2S,13S,15R,16R,19S,20R,21R)-11,19-dimethyl-18-oxa-1,11-diazahexacyclo[11.8.0.02,16.04,12.05,10.015,20]henicosa-4(12),5,7,9-tetraen-21-yl] acetate
Internal ID | 8a213ec4-f729-42ff-ab90-c7f2deda9699 |
Taxonomy | Alkaloids and derivatives > Macroline alkaloids |
IUPAC Name | [(2S,13S,15R,16R,19S,20R,21R)-11,19-dimethyl-18-oxa-1,11-diazahexacyclo[11.8.0.02,16.04,12.05,10.015,20]henicosa-4(12),5,7,9-tetraen-21-yl] acetate |
SMILES (Canonical) | CC1C2C3CC4C5=C(CC(C3CO1)N4C2OC(=O)C)C6=CC=CC=C6N5C |
SMILES (Isomeric) | C[C@H]1[C@H]2[C@@H]3C[C@H]4C5=C(C[C@@H]([C@@H]3CO1)N4[C@@H]2OC(=O)C)C6=CC=CC=C6N5C |
InChI | InChI=1S/C22H26N2O3/c1-11-20-14-8-19-21-15(13-6-4-5-7-17(13)23(21)3)9-18(16(14)10-26-11)24(19)22(20)27-12(2)25/h4-7,11,14,16,18-20,22H,8-10H2,1-3H3/t11-,14+,16+,18-,19-,20-,22+/m0/s1 |
InChI Key | NIVGFWXFJATDQP-GZDNATGCSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C22H26N2O3 |
Molecular Weight | 366.50 g/mol |
Exact Mass | 366.19434270 g/mol |
Topological Polar Surface Area (TPSA) | 43.70 Ų |
XlogP | 2.80 |
There are no found synonyms. |
![2D Structure of [(2S,13S,15R,16R,19S,20R,21R)-11,19-dimethyl-18-oxa-1,11-diazahexacyclo[11.8.0.02,16.04,12.05,10.015,20]henicosa-4(12),5,7,9-tetraen-21-yl] acetate 2D Structure of [(2S,13S,15R,16R,19S,20R,21R)-11,19-dimethyl-18-oxa-1,11-diazahexacyclo[11.8.0.02,16.04,12.05,10.015,20]henicosa-4(12),5,7,9-tetraen-21-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/ffcf1db0-822c-11ee-9765-03784128aa6d.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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.25% | 96.09% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 96.86% | 91.49% |
CHEMBL2581 | P07339 | Cathepsin D | 95.17% | 98.95% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.81% | 95.56% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.34% | 89.00% |
CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 94.15% | 100.00% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.99% | 91.11% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.26% | 85.14% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.17% | 97.25% |
CHEMBL255 | P29275 | Adenosine A2b receptor | 87.41% | 98.59% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.16% | 86.33% |
CHEMBL5028 | O14672 | ADAM10 | 84.68% | 97.50% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.52% | 99.23% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.26% | 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.
Alstonia angustifolia |
PubChem | 118715149 |
LOTUS | LTS0112431 |
wikiData | Q105180008 |