[6-Acetyloxy-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-4-[[3-methyl-2-(3-methylbutanoyloxy)butanoyl]oxymethyl]-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate
| Internal ID | 81d14bfa-d9be-4f38-873b-4c5cb010cc27 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | [6-acetyloxy-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-4-[[3-methyl-2-(3-methylbutanoyloxy)butanoyl]oxymethyl]-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate |
| SMILES (Canonical) | CC(C)CC(=O)OC1C2C(CC(C2(COC(=O)C3=CC=CC=C3O)O)OC(=O)C)(C(=CO1)COC(=O)C(C(C)C)OC(=O)CC(C)C)O |
| SMILES (Isomeric) | CC(C)CC(=O)OC1C2C(CC(C2(COC(=O)C3=CC=CC=C3O)O)OC(=O)C)(C(=CO1)COC(=O)C(C(C)C)OC(=O)CC(C)C)O |
| InChI | InChI=1S/C34H46O14/c1-18(2)12-26(37)47-28(20(5)6)31(40)43-15-22-16-44-32(48-27(38)13-19(3)4)29-33(22,41)14-25(46-21(7)35)34(29,42)17-45-30(39)23-10-8-9-11-24(23)36/h8-11,16,18-20,25,28-29,32,36,41-42H,12-15,17H2,1-7H3 |
| InChI Key | UWCWLUDDBLLVGQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H46O14 |
| Molecular Weight | 678.70 g/mol |
| Exact Mass | 678.28875614 g/mol |
| Topological Polar Surface Area (TPSA) | 201.00 Ų |
| XlogP | 3.90 |
| There are no found synonyms. |
![2D Structure of [6-Acetyloxy-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-4-[[3-methyl-2-(3-methylbutanoyloxy)butanoyl]oxymethyl]-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/5da38e10-85d5-11ee-bc87-5bc9043158a1.jpg "2D Structure of [6-Acetyloxy-4a,7-dihydroxy-1-(3-methylbutanoyloxy)-4-[[3-methyl-2-(3-methylbutanoyloxy)butanoyl]oxymethyl]-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 2-hydroxybenzoate")
| 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 | 98.29% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.67% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.04% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.12% | 97.79% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 92.49% | 98.03% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.36% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.75% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.95% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.24% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.94% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.49% | 93.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.38% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.91% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.35% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 81.64% | 97.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.22% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.34% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.30% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.30% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.21% | 95.89% |
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 |
| PubChem | 56678156 |
| LOTUS | LTS0211503 |
| wikiData | Q105280281 |