[(1S,4aR,6S,7R,7aS)-6-acetyloxy-7-(acetyloxymethyl)-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl (2R)-3-methyl-2-(3-methylbutanoyloxy)butanoate
Internal ID | bd39325e-0662-4738-b301-662d7e8b7b47 |
Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
IUPAC Name | [(1S,4aR,6S,7R,7aS)-6-acetyloxy-7-(acetyloxymethyl)-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl (2R)-3-methyl-2-(3-methylbutanoyloxy)butanoate |
SMILES (Canonical) | CC(C)CC(=O)OC1C2C(CC(C2(COC(=O)C)O)OC(=O)C)(C(=CO1)COC(=O)C(C(C)C)OC(=O)CC(C)C)O |
SMILES (Isomeric) | CC(C)CC(=O)O[C@H]1[C@H]2[C@](C[C@@H]([C@@]2(COC(=O)C)O)OC(=O)C)(C(=CO1)COC(=O)[C@@H](C(C)C)OC(=O)CC(C)C)O |
InChI | InChI=1S/C29H44O13/c1-15(2)9-22(32)41-24(17(5)6)26(34)37-12-20-13-38-27(42-23(33)10-16(3)4)25-28(20,35)11-21(40-19(8)31)29(25,36)14-39-18(7)30/h13,15-17,21,24-25,27,35-36H,9-12,14H2,1-8H3/t21-,24+,25-,27-,28-,29+/m0/s1 |
InChI Key | JDPPHKXCSVHYOR-LTIRXJMASA-N |
Popularity | 0 references in papers |
Molecular Formula | C29H44O13 |
Molecular Weight | 600.70 g/mol |
Exact Mass | 600.27819145 g/mol |
Topological Polar Surface Area (TPSA) | 181.00 Ų |
XlogP | 2.10 |
There are no found synonyms. |
![2D Structure of [(1S,4aR,6S,7R,7aS)-6-acetyloxy-7-(acetyloxymethyl)-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl (2R)-3-methyl-2-(3-methylbutanoyloxy)butanoate 2D Structure of [(1S,4aR,6S,7R,7aS)-6-acetyloxy-7-(acetyloxymethyl)-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-yl]methyl (2R)-3-methyl-2-(3-methylbutanoyloxy)butanoate](https://plantaedb.com/storage/docs/compounds/2023/11/59810fb0-8637-11ee-84c8-2533d7487197.jpg)
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 | 98.16% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.04% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.70% | 97.25% |
CHEMBL2581 | P07339 | Cathepsin D | 92.26% | 98.95% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.77% | 94.45% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.04% | 85.14% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.96% | 97.09% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.14% | 97.14% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.34% | 99.17% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.59% | 86.33% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.32% | 89.00% |
CHEMBL299 | P17252 | Protein kinase C alpha | 83.07% | 98.03% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.17% | 82.69% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.06% | 97.21% |
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.
Valeriana jatamansi |
Valeriana officinalis |
PubChem | 154496811 |
LOTUS | LTS0195862 |
wikiData | Q105125655 |