Tarasaponin III
Internal ID | 6c07299c-bfb4-4b0d-9ee3-08cf9d9f8734 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | 10-[5-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-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(CCC(C5(C)C)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C)C)C2C1)C)C(=O)O)C |
SMILES (Isomeric) | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)O)C)C)C2C1)C)C(=O)O)C |
InChI | InChI=1S/C46H74O16/c1-41(2)14-16-46(40(55)56)17-15-44(6)22(23(46)18-41)8-9-28-43(5)12-11-29(42(3,4)27(43)10-13-45(28,44)7)60-39-36(62-37-33(53)30(50)24(48)20-57-37)35(25(49)21-58-39)61-38-34(54)32(52)31(51)26(19-47)59-38/h8,23-39,47-54H,9-21H2,1-7H3,(H,55,56) |
InChI Key | QISCHUABGXFSHX-UHFFFAOYSA-N |
Popularity | 6 references in papers |
Molecular Formula | C46H74O16 |
Molecular Weight | 883.10 g/mol |
Exact Mass | 882.49768627 g/mol |
Topological Polar Surface Area (TPSA) | 255.00 Ų |
XlogP | 2.80 |
Tarasaponin III |
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 |
---|---|---|---|---|
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 97.16% | 95.17% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.25% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.25% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.89% | 97.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.41% | 94.45% |
CHEMBL2581 | P07339 | Cathepsin D | 87.94% | 98.95% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.31% | 95.56% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.30% | 96.77% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.16% | 92.50% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.63% | 86.33% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.83% | 99.17% |
CHEMBL5028 | O14672 | ADAM10 | 81.79% | 97.50% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.28% | 95.89% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.64% | 90.17% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.30% | 89.00% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.12% | 95.50% |
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.
Aralia decaisneana |
Aralia elata |
PubChem | 78174063 |
LOTUS | LTS0037734 |
wikiData | Q105221741 |