2-O-methyl 4a-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,4a-dicarboxylate
Internal ID | e282e19f-f4ef-46b1-8573-30ac86bfb57e |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | 2-O-methyl 4a-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,4a-dicarboxylate |
SMILES (Canonical) | CC1(CCC2(CCC3(C(=CC(=O)C4C3(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)OC8C(C(C(C(O8)CO)O)O)O)C(=O)OC |
SMILES (Isomeric) | CC1(CCC2(CCC3(C(=CC(=O)C4C3(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)OC8C(C(C(C(O8)CO)O)O)O)C(=O)OC |
InChI | InChI=1S/C48H74O22/c1-43(41(62)64-6)9-11-48(42(63)70-40-35(61)32(58)29(55)25(17-50)67-40)12-10-46(4)20(21(48)14-43)13-22(52)36-44(2)15-23(53)37(45(3,19-51)27(44)7-8-47(36,46)5)69-38-33(59)30(56)26(18-65-38)68-39-34(60)31(57)28(54)24(16-49)66-39/h13,21,23-40,49-51,53-61H,7-12,14-19H2,1-6H3 |
InChI Key | DTFZRJDDQMLMNU-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C48H74O22 |
Molecular Weight | 1003.10 g/mol |
Exact Mass | 1002.46717398 g/mol |
Topological Polar Surface Area (TPSA) | 359.00 Ų |
XlogP | -2.00 |
There are no found synonyms. |
![2D Structure of 2-O-methyl 4a-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,4a-dicarboxylate 2D Structure of 2-O-methyl 4a-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2,4a-dicarboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/1e472d80-8719-11ee-8920-d523780d3952.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 | 99.73% | 91.11% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 97.69% | 97.36% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.42% | 94.45% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.34% | 97.09% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.06% | 96.09% |
CHEMBL2581 | P07339 | Cathepsin D | 92.38% | 98.95% |
CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 90.32% | 94.78% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 90.06% | 91.24% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.04% | 83.82% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.50% | 95.56% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.45% | 91.07% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.42% | 94.33% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.05% | 99.23% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.65% | 95.89% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.77% | 97.33% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.93% | 94.00% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.81% | 95.50% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.72% | 96.90% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.54% | 91.19% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.40% | 92.50% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.41% | 95.17% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.02% | 89.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.42% | 100.00% |
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 americana |
PubChem | 73744233 |
LOTUS | LTS0090106 |
wikiData | Q104988400 |