(1S,2R,5S,6S,7S,8S,11R)-11-(2-hydroxypropan-2-yl)-6-methyl-10-oxo-7-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxatricyclo[6.2.1.02,6]undecane-5-carboxylic acid
| Internal ID | 0b4b51ac-7010-4c21-9dc6-98ff38894732 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | (1S,2R,5S,6S,7S,8S,11R)-11-(2-hydroxypropan-2-yl)-6-methyl-10-oxo-7-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxatricyclo[6.2.1.02,6]undecane-5-carboxylic acid |
| SMILES (Canonical) | CC12C(CCC1C(=O)O)C3C(C(C2OC4C(C(C(C(O4)CO)O)O)O)OC3=O)C(C)(C)O |
| SMILES (Isomeric) | C[C@]12[C@H](CC[C@@H]1C(=O)O)[C@H]3[C@H]([C@@H]([C@H]2O[C@@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)CO)O)O)O)OC3=O)C(C)(C)O |
| InChI | InChI=1S/C21H32O11/c1-20(2,29)11-10-7-4-5-8(17(26)27)21(7,3)16(15(11)31-18(10)28)32-19-14(25)13(24)12(23)9(6-22)30-19/h7-16,19,22-25,29H,4-6H2,1-3H3,(H,26,27)/t7-,8-,9+,10+,11-,12-,13-,14+,15+,16-,19-,21+/m1/s1 |
| InChI Key | VGJYMRIOASNQIL-WVSNAYKISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O11 |
| Molecular Weight | 460.50 g/mol |
| Exact Mass | 460.19446183 g/mol |
| Topological Polar Surface Area (TPSA) | 183.00 Ų |
| XlogP | -1.20 |
| There are no found synonyms. |
![2D Structure of (1S,2R,5S,6S,7S,8S,11R)-11-(2-hydroxypropan-2-yl)-6-methyl-10-oxo-7-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxatricyclo[6.2.1.02,6]undecane-5-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/842f7620-8760-11ee-a35e-bf2699fee90b.jpg "2D Structure of (1S,2R,5S,6S,7S,8S,11R)-11-(2-hydroxypropan-2-yl)-6-methyl-10-oxo-7-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxatricyclo[6.2.1.02,6]undecane-5-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 | 97.42% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.53% | 97.25% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 95.12% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.54% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.88% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.09% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.96% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.87% | 92.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.29% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.91% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.50% | 96.61% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.08% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.13% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.32% | 97.14% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.58% | 98.10% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.02% | 97.36% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.71% | 95.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.58% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.35% | 94.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.35% | 100.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.07% | 96.21% |
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.
| Dendrobium moniliforme |
| PubChem | 162906817 |
| LOTUS | LTS0071119 |
| wikiData | Q105285845 |