10-[4,5-Dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-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
Internal ID | 2ab20b40-850f-4c75-9822-8f705e19d8ab |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | 10-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-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) | CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O |
SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O)O |
InChI | InChI=1S/C41H66O11/c1-21-28(43)30(45)31(46)33(50-21)52-32-29(44)24(42)20-49-34(32)51-27-12-13-38(6)25(37(27,4)5)11-14-40(8)26(38)10-9-22-23-19-36(2,3)15-17-41(23,35(47)48)18-16-39(22,40)7/h9,21,23-34,42-46H,10-20H2,1-8H3,(H,47,48) |
InChI Key | IBAJNOZMACNWJD-UHFFFAOYSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C41H66O11 |
Molecular Weight | 735.00 g/mol |
Exact Mass | 734.46051292 g/mol |
Topological Polar Surface Area (TPSA) | 175.00 Ų |
XlogP | 4.90 |
FT-0698313 |
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 | 96.04% | 91.11% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 94.50% | 97.36% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.53% | 96.09% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.26% | 96.77% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 89.56% | 95.17% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.86% | 95.56% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.72% | 86.33% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.01% | 97.09% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.59% | 90.17% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.88% | 89.00% |
CHEMBL2581 | P07339 | Cathepsin D | 83.76% | 98.95% |
CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.42% | 85.31% |
CHEMBL5028 | O14672 | ADAM10 | 82.70% | 97.50% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.63% | 92.94% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.23% | 94.45% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.64% | 95.89% |
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.
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PubChem | 4483449 |
LOTUS | LTS0227242 |
wikiData | Q105036394 |