[4,5-Diacetyloxy-2-(acetyloxymethyl)-6-[(4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl)oxy]oxan-3-yl] 2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
Internal ID | 359c41ee-4af6-4d6a-bf42-3942b36a55f4 |
Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
IUPAC Name | [4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl)oxy]oxan-3-yl] 2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate |
SMILES (Canonical) | CC(=O)OCC1C(C(C(C(O1)OC2C(C3(CCOC(=O)C3=CO2)O)C=C)OC(=O)C)OC(=O)C)OC(=O)C4=C(C(=CC=C4)OC5C(C(C(C(O5)CO)O)O)O)O |
SMILES (Isomeric) | CC(=O)OCC1C(C(C(C(O1)OC2C(C3(CCOC(=O)C3=CO2)O)C=C)OC(=O)C)OC(=O)C)OC(=O)C4=C(C(=CC=C4)OC5C(C(C(C(O5)CO)O)O)O)O |
InChI | InChI=1S/C35H42O21/c1-5-18-32(49-12-19-31(45)47-10-9-35(18,19)46)56-34-29(51-16(4)39)28(50-15(3)38)27(22(54-34)13-48-14(2)37)55-30(44)17-7-6-8-20(23(17)40)52-33-26(43)25(42)24(41)21(11-36)53-33/h5-8,12,18,21-22,24-29,32-34,36,40-43,46H,1,9-11,13H2,2-4H3 |
InChI Key | XINNQYBYFFJBAM-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C35H42O21 |
Molecular Weight | 798.70 g/mol |
Exact Mass | 798.22185834 g/mol |
Topological Polar Surface Area (TPSA) | 299.00 Ų |
XlogP | -0.60 |
There are no found synonyms. |
![2D Structure of [4,5-Diacetyloxy-2-(acetyloxymethyl)-6-[(4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl)oxy]oxan-3-yl] 2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate 2D Structure of [4,5-Diacetyloxy-2-(acetyloxymethyl)-6-[(4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl)oxy]oxan-3-yl] 2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/c0daa200-8287-11ee-ab2a-7b1db3335760.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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.68% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.58% | 96.09% |
CHEMBL220 | P22303 | Acetylcholinesterase | 96.51% | 94.45% |
CHEMBL2581 | P07339 | Cathepsin D | 95.75% | 98.95% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.52% | 97.25% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.17% | 86.33% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.91% | 95.17% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.74% | 89.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.71% | 95.89% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.65% | 94.80% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.15% | 95.56% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.87% | 100.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.84% | 94.45% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.62% | 97.09% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.03% | 91.24% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.14% | 93.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 85.12% | 94.73% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.08% | 94.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.52% | 91.19% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.95% | 96.61% |
CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.93% | 82.50% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.48% | 83.00% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.70% | 95.50% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.66% | 96.21% |
CHEMBL5028 | O14672 | ADAM10 | 80.34% | 97.50% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 80.28% | 91.49% |
CHEMBL3891 | P07384 | Calpain 1 | 80.25% | 93.04% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.04% | 94.33% |
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.
Gentiana algida |
Gentiana gelida |
Gentiana macrophylla |
Gentiana septemfida |
Gentiana siphonantha |
Gentiana tibetica |
PubChem | 75144806 |
LOTUS | LTS0234700 |
wikiData | Q104399575 |