(1S,2S,5S,6S,9R,11R,12S,13R)-11-hydroxy-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-14,17-dien-16-one
| Internal ID | eb8129c8-6a73-446a-9be8-760b365c3be0 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Conanine-type alkaloids |
| IUPAC Name | (1S,2S,5S,6S,9R,11R,12S,13R)-11-hydroxy-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-14,17-dien-16-one |
| SMILES (Canonical) | CC1C2CCC3C2(CC(C4C3CCC5=CC(=O)C=CC45C)O)CN1C |
| SMILES (Isomeric) | C[C@H]1[C@H]2CC[C@@H]3[C@@]2(C[C@H]([C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)O)CN1C |
| InChI | InChI=1S/C22H31NO2/c1-13-17-6-7-18-16-5-4-14-10-15(24)8-9-21(14,2)20(16)19(25)11-22(17,18)12-23(13)3/h8-10,13,16-20,25H,4-7,11-12H2,1-3H3/t13-,16-,17+,18-,19+,20+,21-,22-/m0/s1 |
| InChI Key | FNCKOVJIJVZKHE-OIPWLAMZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H31NO2 |
| Molecular Weight | 341.50 g/mol |
| Exact Mass | 341.235479232 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of (1S,2S,5S,6S,9R,11R,12S,13R)-11-hydroxy-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-14,17-dien-16-one](https://plantaedb.com/storage/docs/compounds/2023/07/11766cc0-245c-11ee-870c-696354ea2a70.jpg "2D Structure of (1S,2S,5S,6S,9R,11R,12S,13R)-11-hydroxy-6,7,13-trimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icosa-14,17-dien-16-one")
| 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 | 98.15% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.94% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.75% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 95.26% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.28% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.65% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.75% | 89.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.22% | 96.43% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.37% | 96.61% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.09% | 91.49% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.19% | 96.77% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 83.98% | 98.46% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.81% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.77% | 97.25% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.39% | 93.40% |
| CHEMBL4072 | P07858 | Cathepsin B | 80.49% | 93.67% |
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.
| PubChem | 21573749 |
| NPASS | NPC116123 |
| LOTUS | LTS0206818 |
| wikiData | Q104998214 |