(1S,2S,5R,6R,7R,8S,11S)-7-hydroxy-6-methyl-11-propan-2-yl-5-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-9-oxatricyclo[6.2.1.02,6]undecan-10-one
| Internal ID | c00e279a-834b-4039-9fb8-633ad5578f98 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | (1S,2S,5R,6R,7R,8S,11S)-7-hydroxy-6-methyl-11-propan-2-yl-5-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-9-oxatricyclo[6.2.1.02,6]undecan-10-one |
| SMILES (Canonical) | CC(C)C1C2C3CCC(C3(C(C1OC2=O)O)C)COC4C(C(C(C(O4)CO)O)O)O |
| SMILES (Isomeric) | CC(C)[C@H]1[C@@H]2[C@@H]3CC[C@H]([C@@]3([C@H]([C@H]1OC2=O)O)C)CO[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O |
| InChI | InChI=1S/C21H34O9/c1-8(2)12-13-10-5-4-9(21(10,3)18(26)17(12)30-19(13)27)7-28-20-16(25)15(24)14(23)11(6-22)29-20/h8-18,20,22-26H,4-7H2,1-3H3/t9-,10-,11-,12-,13-,14-,15+,16-,17-,18-,20-,21-/m0/s1 |
| InChI Key | JEPAHIDPGWPTQK-PSJDRRRYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H34O9 |
| Molecular Weight | 430.50 g/mol |
| Exact Mass | 430.22028266 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 0.20 |
| There are no found synonyms. |
![2D Structure of (1S,2S,5R,6R,7R,8S,11S)-7-hydroxy-6-methyl-11-propan-2-yl-5-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-9-oxatricyclo[6.2.1.02,6]undecan-10-one](https://plantaedb.com/storage/docs/compounds/2023/11/0a33acd0-868c-11ee-adbf-8b8aa24c7a96.jpg "2D Structure of (1S,2S,5R,6R,7R,8S,11S)-7-hydroxy-6-methyl-11-propan-2-yl-5-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-9-oxatricyclo[6.2.1.02,6]undecan-10-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 | 96.99% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.97% | 96.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.12% | 96.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.10% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.09% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.84% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.22% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.01% | 96.61% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.70% | 96.47% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.62% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.29% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.96% | 85.14% |
| CHEMBL4072 | P07858 | Cathepsin B | 85.60% | 93.67% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.58% | 92.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.08% | 94.73% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 84.47% | 94.45% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.14% | 93.04% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.05% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.10% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.03% | 96.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.86% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.44% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.11% | 94.00% |
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.
| Dendrobium moniliforme |
| Dendrobium nobile |
| PubChem | 163090891 |
| LOTUS | LTS0153844 |
| wikiData | Q105126302 |