2-O-methyl 4a-O-[(2R,3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl] (2S,4aR,6aS,6aS,6bR,8aS,9R,10R,11S,12aS,14bS)-10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-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 | 4a2a2ced-dbc8-458c-8549-5dd2ce58ec49 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2-O-methyl 4a-O-[(2R,3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl] (2S,4aR,6aS,6aS,6bR,8aS,9R,10R,11S,12aS,14bS)-10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-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)O)O)O)CO)C(=O)OC |
| SMILES (Isomeric) | C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC(=O)[C@@H]4[C@]3(CC[C@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)[C@@H]2C1)C)C(=O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)O)O)O)CO)C(=O)OC |
| InChI | InChI=1S/C48H74O22/c1-43(41(62)64-6)9-11-48(42(63)70-38-20(16-49)28(54)32(58)37(61)69-38)12-10-46(4)21(22(48)14-43)13-23(52)35-44(2)15-24(53)36(45(3,19-51)27(44)7-8-47(35,46)5)68-39-33(59)30(56)26(18-65-39)67-40-34(60)31(57)29(55)25(17-50)66-40/h13,20,22,24-40,49-51,53-61H,7-12,14-19H2,1-6H3/t20-,22+,24+,25-,26-,27+,28-,29-,30+,31+,32+,33-,34-,35+,36+,37+,38-,39+,40+,43+,44+,45+,46-,47-,48+/m1/s1 |
| InChI Key | ASLJAXGTIQJWIY-CAADSIEBSA-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 | -1.80 |
| There are no found synonyms. |
![2D Structure of 2-O-methyl 4a-O-[(2R,3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl] (2S,4aR,6aS,6aS,6bR,8aS,9R,10R,11S,12aS,14bS)-10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-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/2023/11/9506c600-8603-11ee-9b18-99578e071ff2.jpg "2D Structure of 2-O-methyl 4a-O-[(2R,3R,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl] (2S,4aR,6aS,6aS,6bR,8aS,9R,10R,11S,12aS,14bS)-10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-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")
| 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 | 99.85% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.96% | 94.45% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 97.42% | 97.36% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 97.28% | 83.57% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.47% | 97.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 92.95% | 91.24% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.15% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.96% | 98.95% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 91.72% | 94.78% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.24% | 91.49% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.67% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.64% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.67% | 95.93% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.55% | 94.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.18% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.12% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.20% | 99.23% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.77% | 97.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.16% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.12% | 89.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.59% | 95.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.51% | 96.90% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.31% | 100.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.89% | 95.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.76% | 89.34% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.70% | 83.82% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.82% | 92.50% |
| CHEMBL5028 | O14672 | ADAM10 | 80.26% | 97.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.11% | 96.77% |
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 |
| PubChem | 163189632 |
| LOTUS | LTS0164888 |
| wikiData | Q104917916 |