4a-methyl-7-prop-1-en-2-yl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1-carboxylic acid
| Internal ID | 1458bb58-658b-4dd1-9d87-d32343cda04a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | 4a-methyl-7-prop-1-en-2-yl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1-carboxylic acid |
| SMILES (Canonical) | CC(=C)C1CCC2(C(CC=C(C2C1)C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)C |
| SMILES (Isomeric) | CC(=C)C1CCC2(C(CC=C(C2C1)C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)C |
| InChI | InChI=1S/C21H32O8/c1-10(2)11-6-7-21(3)13(8-11)12(19(26)27)4-5-15(21)29-20-18(25)17(24)16(23)14(9-22)28-20/h4,11,13-18,20,22-25H,1,5-9H2,2-3H3,(H,26,27) |
| InChI Key | HMWINVIZRBEXAR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O8 |
| Molecular Weight | 412.50 g/mol |
| Exact Mass | 412.20971797 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of 4a-methyl-7-prop-1-en-2-yl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/89d71570-8752-11ee-8fd1-3d0edc8db4cc.jpg "2D Structure of 4a-methyl-7-prop-1-en-2-yl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,7,8,8a-hexahydro-3H-naphthalene-1-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 | 98.74% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.52% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.31% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.81% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.88% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.33% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.58% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.89% | 92.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.82% | 90.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.35% | 96.61% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.35% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.99% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.90% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 82.63% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.51% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.49% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.04% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.65% | 99.17% |
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.
| There are no matching plants. |
| PubChem | 14355799 |
| LOTUS | LTS0094330 |
| wikiData | Q105030713 |