3-[(1R,3S,4S,8S,11S,12S,13R,14R,15S,16S,17S,20S,23S)-12,14,15,16-tetrahydroxy-8,12,23-trimethyl-21-oxo-22-oxa-6-azahexacyclo[18.2.1.01,17.03,16.04,13.06,11]tricosan-23-yl]propanoic acid
| Internal ID | 24b6cec8-260d-45b7-9f1f-eb38b4d642f2 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | 3-[(1R,3S,4S,8S,11S,12S,13R,14R,15S,16S,17S,20S,23S)-12,14,15,16-tetrahydroxy-8,12,23-trimethyl-21-oxo-22-oxa-6-azahexacyclo[18.2.1.01,17.03,16.04,13.06,11]tricosan-23-yl]propanoic acid |
| SMILES (Canonical) | CC1CCC2C(C3C(CN2C1)C4CC56C(C4(C(C3O)O)O)CCC(C5(C)CCC(=O)O)C(=O)O6)(C)O |
| SMILES (Isomeric) | C[C@H]1CC[C@H]2[C@@]([C@@H]3[C@@H](CN2C1)[C@@H]4C[C@@]56[C@H]([C@@]4([C@H]([C@@H]3O)O)O)CC[C@@H]([C@]5(C)CCC(=O)O)C(=O)O6)(C)O |
| InChI | InChI=1S/C27H41NO8/c1-13-4-7-18-25(3,34)20-14(12-28(18)11-13)16-10-26-17(27(16,35)22(32)21(20)31)6-5-15(23(33)36-26)24(26,2)9-8-19(29)30/h13-18,20-22,31-32,34-35H,4-12H2,1-3H3,(H,29,30)/t13-,14-,15+,16-,17+,18-,20+,21+,22-,24-,25+,26+,27-/m0/s1 |
| InChI Key | RXFHTFYCXVTJMP-LOCTYMFWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H41NO8 |
| Molecular Weight | 507.60 g/mol |
| Exact Mass | 507.28321727 g/mol |
| Topological Polar Surface Area (TPSA) | 148.00 Ų |
| XlogP | -1.90 |
| There are no found synonyms. |
![2D Structure of 3-[(1R,3S,4S,8S,11S,12S,13R,14R,15S,16S,17S,20S,23S)-12,14,15,16-tetrahydroxy-8,12,23-trimethyl-21-oxo-22-oxa-6-azahexacyclo[18.2.1.01,17.03,16.04,13.06,11]tricosan-23-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/b35a71b0-8748-11ee-b9e2-7d1158021adf.jpg "2D Structure of 3-[(1R,3S,4S,8S,11S,12S,13R,14R,15S,16S,17S,20S,23S)-12,14,15,16-tetrahydroxy-8,12,23-trimethyl-21-oxo-22-oxa-6-azahexacyclo[18.2.1.01,17.03,16.04,13.06,11]tricosan-23-yl]propanoic 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.14% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.62% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.33% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.23% | 96.77% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 91.93% | 89.05% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.42% | 90.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.75% | 93.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.32% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.65% | 92.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.49% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.64% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.22% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.94% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.28% | 89.00% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 81.84% | 94.78% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.79% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.76% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.86% | 95.89% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 80.14% | 98.00% |
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.
| Veratrum taliense |
| PubChem | 10896455 |
| LOTUS | LTS0135813 |
| wikiData | Q105246972 |