(1R,2S,5S,8S,9S,10R,11R,13R)-5-hydroxy-11-methyl-6-methylidene-16-oxo-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
| Internal ID | d91b6ff5-9a53-49d7-94f9-9f72436b5c1c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | (1R,2S,5S,8S,9S,10R,11R,13R)-5-hydroxy-11-methyl-6-methylidene-16-oxo-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid |
| SMILES (Canonical) | CC12CC(CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)OC6C(C(C(C(O6)CO)O)O)O |
| SMILES (Isomeric) | C[C@@]12C[C@H](C[C@@]3([C@@H]1[C@@H]([C@]45[C@@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O |
| InChI | InChI=1S/C25H34O11/c1-10-5-23-9-24(10,33)4-3-13(23)25-7-11(34-20-17(29)16(28)15(27)12(8-26)35-20)6-22(2,21(32)36-25)18(25)14(23)19(30)31/h11-18,20,26-29,33H,1,3-9H2,2H3,(H,30,31)/t11-,12-,13+,14-,15-,16+,17-,18-,20+,22-,23+,24+,25-/m1/s1 |
| InChI Key | LCQKMIMLBQEMSB-HRHVLVCKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H34O11 |
| Molecular Weight | 510.50 g/mol |
| Exact Mass | 510.21011190 g/mol |
| Topological Polar Surface Area (TPSA) | 183.00 Ų |
| XlogP | -1.40 |
| There are no found synonyms. |
![2D Structure of (1R,2S,5S,8S,9S,10R,11R,13R)-5-hydroxy-11-methyl-6-methylidene-16-oxo-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/042aea30-8758-11ee-b94b-05ac31d38dc3.jpg "2D Structure of (1R,2S,5S,8S,9S,10R,11R,13R)-5-hydroxy-11-methyl-6-methylidene-16-oxo-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.95% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.04% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.70% | 97.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 92.58% | 96.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.26% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.14% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.73% | 96.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.16% | 92.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.89% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.21% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.95% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.98% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.85% | 96.38% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.43% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.77% | 100.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 81.67% | 94.45% |
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.
| Ipomoea nil |
| PubChem | 162896738 |
| LOTUS | LTS0070788 |
| wikiData | Q105149944 |