[17-(Hydroxymethyl)-12-methyl-7-oxo-17-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-18-yl] acetate
| Internal ID | bbc16e7b-1702-40fb-862d-7e469fe8eebc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | [17-(hydroxymethyl)-12-methyl-7-oxo-17-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-18-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1C23CCC4C5=CC(=O)OC5CCC4(C2CCC(C3)C1(CO)OC6C(C(C(C(O6)CO)O)O)O)C |
| SMILES (Isomeric) | CC(=O)OC1C23CCC4C5=CC(=O)OC5CCC4(C2CCC(C3)C1(CO)OC6C(C(C(C(O6)CO)O)O)O)C |
| InChI | InChI=1S/C28H40O11/c1-13(31)36-25-27-8-5-16-15-9-20(32)37-17(15)6-7-26(16,2)19(27)4-3-14(10-27)28(25,12-30)39-24-23(35)22(34)21(33)18(11-29)38-24/h9,14,16-19,21-25,29-30,33-35H,3-8,10-12H2,1-2H3 |
| InChI Key | BPBHKHLPQTYQOU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H40O11 |
| Molecular Weight | 552.60 g/mol |
| Exact Mass | 552.25706209 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | 0.00 |
| There are no found synonyms. |
![2D Structure of [17-(Hydroxymethyl)-12-methyl-7-oxo-17-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-18-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/c119c590-8562-11ee-8645-9f2cc6f33801.jpg "2D Structure of [17-(Hydroxymethyl)-12-methyl-7-oxo-17-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-18-yl] acetate")
| 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 | 98.70% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.02% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.93% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.48% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.43% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.40% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.17% | 94.75% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.66% | 96.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.35% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.22% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.07% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.73% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.20% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.10% | 94.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.99% | 94.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.03% | 92.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.37% | 95.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.16% | 93.04% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.67% | 95.71% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.02% | 82.38% |
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.
| Diplospora dubia |
| PubChem | 73657382 |
| LOTUS | LTS0070171 |
| wikiData | Q104941352 |