Phytolaccoside E (Esculentoside A)
Internal ID | 9095397a-7711-438f-b3e3-c26b0448ce31 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | 10-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
SMILES (Canonical) | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(CO6)OC7C(C(C(C(O7)CO)O)O)O)O)O)O)C)C)C2C1)C)C(=O)O)C(=O)OC |
SMILES (Isomeric) | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(CO6)OC7C(C(C(C(O7)CO)O)O)O)O)O)O)C)C)C2C1)C)C(=O)O)C(=O)OC |
InChI | InChI=1S/C42H66O16/c1-37(36(53)54-6)11-13-42(35(51)52)14-12-40(4)20(21(42)15-37)7-8-26-38(2)16-22(45)32(39(3,19-44)25(38)9-10-41(26,40)5)58-33-30(49)28(47)24(18-55-33)57-34-31(50)29(48)27(46)23(17-43)56-34/h7,21-34,43-50H,8-19H2,1-6H3,(H,51,52) |
InChI Key | ZMXKPCHQLHYTHY-UHFFFAOYSA-N |
Popularity | 4 references in papers |
Molecular Formula | C42H66O16 |
Molecular Weight | 827.00 g/mol |
Exact Mass | 826.43508601 g/mol |
Topological Polar Surface Area (TPSA) | 262.00 Ų |
XlogP | 0.80 |
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 | 99.56% | 91.11% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 96.75% | 97.36% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 96.13% | 95.17% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.47% | 94.45% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.56% | 97.09% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.12% | 96.09% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.16% | 96.21% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.93% | 95.56% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.50% | 94.33% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.55% | 96.77% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.92% | 91.07% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.74% | 95.89% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.73% | 83.82% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.14% | 95.50% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.10% | 91.19% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.24% | 99.23% |
CHEMBL5028 | O14672 | ADAM10 | 83.67% | 97.50% |
CHEMBL2581 | P07339 | Cathepsin D | 83.44% | 98.95% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.14% | 93.00% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.56% | 92.50% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.94% | 97.33% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.78% | 94.00% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.63% | 96.90% |
CHEMBL2916 | O14746 | Telomerase reverse transcriptase | 80.16% | 90.00% |
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.
Phytolacca acinosa |
Portulaca oleracea |
PubChem | 14132358 |
LOTUS | LTS0116020 |
wikiData | Q105379796 |