(1S,2R,5R,7S,11S,12S,15R,16S)-15-[(2R,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5-hydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
| Internal ID | b946a018-d75c-4d01-a50d-b73832a4e239 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Brassinolides and derivatives |
| IUPAC Name | (1S,2R,5R,7S,11S,12S,15R,16S)-15-[(2R,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5-hydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one |
| SMILES (Canonical) | CC(C)C(C)C(C(C(C)C1CCC2C1(CCC3C2COC(=O)C4C3(CCC(C4)O)C)C)O)O |
| SMILES (Isomeric) | C[C@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2COC(=O)[C@@H]4[C@@]3(CC[C@H](C4)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O |
| InChI | InChI=1S/C28H48O5/c1-15(2)16(3)24(30)25(31)17(4)20-7-8-21-19-14-33-26(32)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-25,29-31H,7-14H2,1-6H3/t16-,17+,18+,19-,20+,21-,22-,23+,24+,25+,27+,28+/m0/s1 |
| InChI Key | LLFIMDUWAVPJEJ-YXOBGFCKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H48O5 |
| Molecular Weight | 464.70 g/mol |
| Exact Mass | 464.35017463 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 5.80 |
| There are no found synonyms. |
![2D Structure of (1S,2R,5R,7S,11S,12S,15R,16S)-15-[(2R,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5-hydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/51f51450-85ed-11ee-aa92-d3f582513505.jpg "2D Structure of (1S,2R,5R,7S,11S,12S,15R,16S)-15-[(2R,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-5-hydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.02% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.41% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.09% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.65% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.21% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.90% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.40% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.35% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.82% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.16% | 97.09% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 86.89% | 95.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.82% | 92.88% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.82% | 96.38% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.67% | 97.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.01% | 95.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.68% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.68% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.39% | 90.71% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 81.13% | 92.78% |
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.
| Arabidopsis thaliana |
| PubChem | 162961959 |
| LOTUS | LTS0219065 |
| wikiData | Q105153488 |