(16R,17S,18S,21S)-6-[(16R,17S,18S,21S)-17-carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12-hexaene-17-carboxylic acid
| Internal ID | 2f6c1913-0976-4821-ae2a-7b76f6b9f2eb |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids |
| IUPAC Name | (16R,17S,18S,21S)-6-[(16R,17S,18S,21S)-17-carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12-hexaene-17-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H48N2O6/c1-43-17-15-39(49)45(3,41(51)52)37(43)13-9-24-19-34-29(22-31(24)43)28-21-26(11-12-33(28)47-34)48-35-8-6-5-7-27(35)30-23-32-25(20-36(30)48)10-14-38-44(32,2)18-16-40(50)46(38,4)42(53)54/h5-8,11-12,19-23,37-40,47,49-50H,9-10,13-18H2,1-4H3,(H,51,52)(H,53,54)/t37-,38-,39+,40+,43-,44-,45+,46+/m1/s1 |
| InChI Key | NVGWZAXRZYXZCT-IPPPMHIGSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C46H48N2O6 |
| Molecular Weight | 724.90 g/mol |
| Exact Mass | 724.35123726 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 9.90 |
| There are no found synonyms. |
![2D Structure of (16R,17S,18S,21S)-6-[(16R,17S,18S,21S)-17-carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12-hexaene-17-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/f9ffea30-86df-11ee-b885-d9e4ed3e616f.jpg "2D Structure of (16R,17S,18S,21S)-6-[(16R,17S,18S,21S)-17-carboxy-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaen-10-yl]-18-hydroxy-17,21-dimethyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12-hexaene-17-carboxylic acid")
| 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 | 98.62% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.79% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.46% | 91.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 95.91% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.03% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.38% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.53% | 98.95% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 90.19% | 91.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.09% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.50% | 85.14% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 88.26% | 94.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.89% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.16% | 89.00% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 86.06% | 90.71% |
| CHEMBL5028 | O14672 | ADAM10 | 85.83% | 97.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.80% | 94.62% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.14% | 98.59% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.87% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.18% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.62% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.88% | 93.03% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.78% | 93.04% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.45% | 86.33% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 80.60% | 97.31% |
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.
| Asteriscus daltonii subsp. vogelii |
| PubChem | 73058386 |
| LOTUS | LTS0018729 |
| wikiData | Q104943451 |