(5'R,7S,9S,13R,16S,18S,19R)-16,19-dihydroxy-5',7,9,13,18-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
| Internal ID | dc79c1c1-aef5-4e0e-a325-c5608035367e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (5'R,7S,9S,13R,16S,18S,19R)-16,19-dihydroxy-5',7,9,13,18-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one |
| SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CC(C6(C5(CCC(C6)O)C)C)O)C)C)OC1 |
| SMILES (Isomeric) | C[C@@H]1CCC2([C@H](C3C(O2)CC4[C@@]3(C(=O)CC5C4C[C@H]([C@@]6([C@@]5(CC[C@@H](C6)O)C)C)O)C)C)OC1 |
| InChI | InChI=1S/C28H44O5/c1-15-6-9-28(32-14-15)16(2)24-21(33-28)11-20-18-10-22(30)26(4)13-17(29)7-8-25(26,3)19(18)12-23(31)27(20,24)5/h15-22,24,29-30H,6-14H2,1-5H3/t15-,16+,17+,18?,19?,20?,21?,22-,24?,25-,26-,27-,28?/m1/s1 |
| InChI Key | UXVPHSKTDBKWQX-GXHWIZKXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H44O5 |
| Molecular Weight | 460.60 g/mol |
| Exact Mass | 460.31887450 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 3.90 |
| There are no found synonyms. |
![2D Structure of (5'R,7S,9S,13R,16S,18S,19R)-16,19-dihydroxy-5',7,9,13,18-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one](https://plantaedb.com/storage/docs/compounds/2023/11/1e102a70-863f-11ee-b71c-93c3ac60b314.jpg "2D Structure of (5'R,7S,9S,13R,16S,18S,19R)-16,19-dihydroxy-5',7,9,13,18-pentamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.45% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.41% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.01% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.28% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.10% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.89% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.57% | 85.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.77% | 92.94% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.41% | 96.61% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.62% | 93.04% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.46% | 95.38% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.26% | 89.05% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.25% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.03% | 86.33% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 82.73% | 86.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.86% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.34% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.12% | 96.95% |
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.
| Allium ampeloprasum |
| PubChem | 5318799 |
| LOTUS | LTS0172133 |
| wikiData | Q105281064 |