Ajugamarin D 1
| Internal ID | b49815de-02b4-4f86-a360-5ee5e6a3759e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1R,4R,4aR,5S,7R,8S,8aR)-4,4a-bis(acetyloxymethyl)-4,5-dihydroxy-8-[(2S)-2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] (2S)-2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC1CCC(C2(C1C(C(CC2O)C)(C)CC(C3=CC(=O)OC3)O)COC(=O)C)(COC(=O)C)O |
| SMILES (Isomeric) | CC[C@H](C)C(=O)O[C@@H]1CC[C@@]([C@]2([C@H]1[C@@]([C@@H](C[C@@H]2O)C)(C)C[C@@H](C3=CC(=O)OC3)O)COC(=O)C)(COC(=O)C)O |
| InChI | InChI=1S/C29H44O11/c1-7-16(2)26(35)40-22-8-9-28(36,14-38-18(4)30)29(15-39-19(5)31)23(33)10-17(3)27(6,25(22)29)12-21(32)20-11-24(34)37-13-20/h11,16-17,21-23,25,32-33,36H,7-10,12-15H2,1-6H3/t16-,17+,21-,22+,23-,25+,27-,28-,29+/m0/s1 |
| InChI Key | PCXVVBLCDMHQIP-PVHCJARNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H44O11 |
| Molecular Weight | 568.70 g/mol |
| Exact Mass | 568.28836222 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 1.40 |
| Ajugamarin D 1 |
| DTXSID00923821 |
| 4,4a-Bis[(acetyloxy)methyl]-4,5-dihydroxy-8-[2-hydroxy-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-7,8-dimethyldecahydronaphthalen-1-yl 2-methylbutanoate |
| Butanoic acid, 2-methyl-, 4,4a-bis((acetyloxy)methyl)-8-(2-(2,5-dihydro-5-oxo-3-furanyl)-2-hydroxyethyl)decahydro-4,5-dihydroxy-7,8-dimethyl-1-naphthalenyl ester, (1R-(1alpha(S*),4beta,4abeta,5beta,7beta,8alphaS*),8aalpha))- |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.84% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.34% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.21% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.16% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.83% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.45% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.56% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.74% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.40% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.54% | 89.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.79% | 97.28% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.77% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.73% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.71% | 96.77% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.33% | 94.80% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.12% | 94.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.93% | 90.08% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.91% | 96.47% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.31% | 89.50% |
| CHEMBL5028 | O14672 | ADAM10 | 81.92% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.41% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.98% | 99.23% |
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.
| Ajuga nipponensis |
| PubChem | 180057 |
| LOTUS | LTS0085659 |
| wikiData | Q82897905 |