Ajugamarin C 1
| Internal ID | 5cb73c0c-219e-44fe-a489-c89d5d139469 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(1R,4aR,5S,7R,8S,8aR)-5-acetyloxy-1-hydroxy-8-[2-hydroxy-2-(5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate |
| SMILES (Canonical) | CC1CC(C2(C(C1(C)CC(C3=CC(=O)OC3)O)C(CCC24CO4)O)COC(=O)C)OC(=O)C |
| SMILES (Isomeric) | C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)CC(C3=CC(=O)OC3)O)[C@@H](CCC24CO4)O)COC(=O)C)OC(=O)C |
| InChI | InChI=1S/C24H34O9/c1-13-7-19(33-15(3)26)24(12-31-14(2)25)21(17(27)5-6-23(24)11-32-23)22(13,4)9-18(28)16-8-20(29)30-10-16/h8,13,17-19,21,27-28H,5-7,9-12H2,1-4H3/t13-,17-,18?,19+,21-,22+,23?,24-/m1/s1 |
| InChI Key | PADJBLVFSWIDDJ-NAPZODGMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H34O9 |
| Molecular Weight | 466.50 g/mol |
| Exact Mass | 466.22028266 g/mol |
| Topological Polar Surface Area (TPSA) | 132.00 Ų |
| XlogP | 0.50 |
| Ajugamarin C 1 |
| DTXSID30923814 |
| {8-(Acetyloxy)-4-hydroxy-5-[2-hydroxy-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-5,6-dimethyloctahydro-8aH-spiro[naphthalene-1,2'-oxiran]-8a-yl}methyl acetate |
| 2(5H)-Furanone, 4-(2-(8-(acetyloxy)-8a-((acetyloxy)methyl)octahydro-4-hydroxy-5,6-dimethylspiro(naphthalene-1(2H),2'-oxiran)-5-yl)-1-hydroxyethyl)-, (1R-(1alpha,4beta,4abeta,5betaS*),6alpha,8alpha,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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.94% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.73% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.63% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.26% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.07% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.00% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.35% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.75% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.53% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.52% | 89.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.47% | 94.80% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.40% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.06% | 95.89% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.87% | 97.28% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.77% | 95.56% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.58% | 89.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.43% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.21% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.15% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.90% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.80% | 91.07% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.76% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.50% | 92.62% |
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 |
| Ajuga pantantha |
| Ajuga taiwanensis |
| PubChem | 180053 |
| LOTUS | LTS0191723 |
| wikiData | Q82897894 |