[2-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
Internal ID | f3d8fb88-0f7a-4aa0-b015-6d25bf63bf16 |
Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
IUPAC Name | [2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)COC4C(C(CO4)(CO)O)O)OCCC5=CC(=C(C=C5)O)O)O)OC6C(C(C(CO6)O)O)O)O)O |
SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)COC4C(C(CO4)(CO)O)O)OCCC5=CC(=C(C=C5)O)O)O)OC6C(C(C(CO6)O)O)O)O)O |
InChI | InChI=1S/C39H52O23/c1-16-26(47)28(49)33(62-35-29(50)27(48)23(45)12-55-35)37(58-16)61-32-30(51)36(54-9-8-18-3-6-20(42)22(44)11-18)59-24(13-56-38-34(52)39(53,14-40)15-57-38)31(32)60-25(46)7-4-17-2-5-19(41)21(43)10-17/h2-7,10-11,16,23-24,26-38,40-45,47-53H,8-9,12-15H2,1H3 |
InChI Key | NPVUMVVTBDKDDD-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C39H52O23 |
Molecular Weight | 888.80 g/mol |
Exact Mass | 888.28993790 g/mol |
Topological Polar Surface Area (TPSA) | 363.00 Ų |
XlogP | -3.30 |
There are no found synonyms. |
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 | 99.91% | 91.11% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 98.40% | 91.49% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.83% | 86.33% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 97.00% | 95.93% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.48% | 89.00% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 95.74% | 86.92% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 94.28% | 97.36% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.27% | 96.00% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.79% | 96.09% |
CHEMBL2581 | P07339 | Cathepsin D | 92.78% | 98.95% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.57% | 94.45% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.80% | 97.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.26% | 95.56% |
CHEMBL3401 | O75469 | Pregnane X receptor | 89.24% | 94.73% |
CHEMBL4208 | P20618 | Proteasome component C5 | 87.28% | 90.00% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.45% | 96.95% |
CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 85.26% | 80.78% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.99% | 95.89% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.90% | 99.17% |
CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 83.87% | 96.37% |
CHEMBL3194 | P02766 | Transthyretin | 83.28% | 90.71% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.55% | 91.19% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.32% | 95.89% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.09% | 95.83% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.07% | 96.90% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.07% | 92.94% |
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.
Ballota nigra |
PubChem | 75051966 |
LOTUS | LTS0227535 |
wikiData | Q105183503 |