(1S,4R,5R,6R,7R,8S,9R,10S,11R)-5,6,9,11-tetrahydroxy-6-(hydroxymethyl)-10-(2-hydroxypropan-2-yl)-8-methoxy-7-methyl-3-oxatricyclo[5.3.1.04,11]undecan-2-one
| Internal ID | 5ee652d2-8749-4424-ae89-8c64a4ca3db7 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (1S,4R,5R,6R,7R,8S,9R,10S,11R)-5,6,9,11-tetrahydroxy-6-(hydroxymethyl)-10-(2-hydroxypropan-2-yl)-8-methoxy-7-methyl-3-oxatricyclo[5.3.1.04,11]undecan-2-one |
| SMILES (Canonical) | CC12C(C(C(C3C1(C(C(C2(CO)O)O)OC3=O)O)C(C)(C)O)O)OC |
| SMILES (Isomeric) | C[C@@]12[C@@H]([C@@H]([C@H]([C@H]3[C@@]1([C@@H]([C@H]([C@@]2(CO)O)O)OC3=O)O)C(C)(C)O)O)OC |
| InChI | InChI=1S/C16H26O9/c1-13(2,21)6-7-12(20)25-11-9(19)15(22,5-17)14(3,16(7,11)23)10(24-4)8(6)18/h6-11,17-19,21-23H,5H2,1-4H3/t6-,7+,8+,9+,10+,11+,14-,15+,16-/m0/s1 |
| InChI Key | YXJXMGILTPVPIL-LJVHOIQGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H26O9 |
| Molecular Weight | 362.37 g/mol |
| Exact Mass | 362.15768240 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | -2.20 |
| There are no found synonyms. |
![2D Structure of (1S,4R,5R,6R,7R,8S,9R,10S,11R)-5,6,9,11-tetrahydroxy-6-(hydroxymethyl)-10-(2-hydroxypropan-2-yl)-8-methoxy-7-methyl-3-oxatricyclo[5.3.1.04,11]undecan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/92871e40-8562-11ee-a808-e3c79d8a7a26.jpg "2D Structure of (1S,4R,5R,6R,7R,8S,9R,10S,11R)-5,6,9,11-tetrahydroxy-6-(hydroxymethyl)-10-(2-hydroxypropan-2-yl)-8-methoxy-7-methyl-3-oxatricyclo[5.3.1.04,11]undecan-2-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.22% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.92% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.03% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.90% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.83% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.13% | 94.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.09% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.52% | 86.33% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.12% | 90.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.66% | 99.23% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.42% | 83.82% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.40% | 97.14% |
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.
| Picrodendron baccatum |
| PubChem | 21674284 |
| LOTUS | LTS0217469 |
| wikiData | Q105367742 |