Citricacidtris(p-beta-D-glucopyranosyloxybenzyl)ester
Internal ID | 6fe2447a-e8fa-42e1-92f0-04fc6346704c |
Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
IUPAC Name | tris[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-hydroxypropane-1,2,3-tricarboxylate |
SMILES (Canonical) | C1=CC(=CC=C1COC(=O)CC(CC(=O)OCC2=CC=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)(C(=O)OCC4=CC=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O |
SMILES (Isomeric) | C1=CC(=CC=C1COC(=O)CC(CC(=O)OCC2=CC=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)(C(=O)OCC4=CC=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O |
InChI | InChI=1S/C45H56O25/c46-15-27-32(51)35(54)38(57)41(68-27)65-24-7-1-21(2-8-24)18-62-30(49)13-45(61,44(60)64-20-23-5-11-26(12-6-23)67-43-40(59)37(56)34(53)29(17-48)70-43)14-31(50)63-19-22-3-9-25(10-4-22)66-42-39(58)36(55)33(52)28(16-47)69-42/h1-12,27-29,32-43,46-48,51-59,61H,13-20H2 |
InChI Key | WYKQPGOKTKQHQG-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C45H56O25 |
Molecular Weight | 996.90 g/mol |
Exact Mass | 996.31106727 g/mol |
Topological Polar Surface Area (TPSA) | 397.00 Ų |
XlogP | -3.00 |
AKOS037514768 |
Citricacidtris(p-beta-D-glucopyranosyloxybenzyl)ester |
![2D Structure of Citricacidtris(p-beta-D-glucopyranosyloxybenzyl)ester 2D Structure of Citricacidtris(p-beta-D-glucopyranosyloxybenzyl)ester](https://plantaedb.com/storage/docs/compounds/2023/11/citricacidtrisp-beta-d-glucopyranosyloxybenzylester.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 | 96.41% | 96.09% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.04% | 99.17% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.85% | 91.11% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.58% | 97.09% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.19% | 94.00% |
CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 88.68% | 94.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 87.99% | 94.73% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.75% | 96.61% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.26% | 95.89% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.88% | 86.92% |
CHEMBL2581 | P07339 | Cathepsin D | 82.92% | 98.95% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 82.63% | 95.93% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.76% | 86.33% |
CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 81.55% | 94.97% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.84% | 95.89% |
CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.44% | 89.67% |
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.
Gastrodia elata |
Tanacetum densum |
PubChem | 85185120 |
LOTUS | LTS0036140 |
wikiData | Q105322354 |