(1R,2R,7R,11R,12S,16S)-15-(5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl)-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
| Internal ID | 9bd7e014-01ca-4799-8b17-be3d895ace86 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Brassinolides and derivatives |
| IUPAC Name | (1R,2R,7R,11R,12S,16S)-15-(5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl)-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one |
| SMILES (Canonical) | CCC(C(C)C)C(C(C(C)C1CCC2C1(CCC3C2COC(=O)C4C3(CC(C(C4)O)O)C)C)O)O |
| SMILES (Isomeric) | CCC(C(C)C)C(C(C(C)C1CC[C@@H]2[C@@]1(CC[C@@H]3[C@@H]2COC(=O)[C@H]4[C@@]3(CC(C(C4)O)O)C)C)O)O |
| InChI | InChI=1S/C29H50O6/c1-7-17(15(2)3)26(33)25(32)16(4)19-8-9-20-18-14-35-27(34)22-12-23(30)24(31)13-29(22,6)21(18)10-11-28(19,20)5/h15-26,30-33H,7-14H2,1-6H3/t16?,17?,18-,19?,20+,21-,22+,23?,24?,25?,26?,28-,29-/m1/s1 |
| InChI Key | HJIKODJJEORHMZ-JUYUDSHZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H50O6 |
| Molecular Weight | 494.70 g/mol |
| Exact Mass | 494.36073931 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 5.20 |
| There are no found synonyms. |
![2D Structure of (1R,2R,7R,11R,12S,16S)-15-(5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl)-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/b8cbab40-87ce-11ee-80b9-3377b1871925.jpg "2D Structure of (1R,2R,7R,11R,12S,16S)-15-(5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl)-4,5-dihydroxy-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.56% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.97% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.55% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.53% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.41% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.05% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.54% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.22% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.84% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.85% | 96.77% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.21% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.16% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.84% | 97.14% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 83.33% | 95.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.95% | 95.89% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.90% | 97.28% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.62% | 96.43% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.61% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.29% | 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 |
| Phaseolus vulgaris |
| PubChem | 137704874 |
| LOTUS | LTS0171722 |
| wikiData | Q105027196 |