6-[(8a-Carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
Internal ID | 4ce04f18-e796-4818-9804-1653dc82277c |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | 6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3-[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2C(=O)O)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)OC8C(C(C(O8)CO)O)O)O)O |
SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(C(C(OC2C(=O)O)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)OC8C(C(C(O8)CO)O)O)O)O |
InChI | InChI=1S/C47H74O17/c1-21-28(49)30(51)35(63-38-32(53)29(50)24(20-48)60-38)40(59-21)62-34-31(52)33(54)39(64-36(34)37(55)56)61-27-12-13-44(6)25(43(27,4)5)11-14-46(8)26(44)10-9-22-23-19-42(2,3)15-17-47(23,41(57)58)18-16-45(22,46)7/h9,21,23-36,38-40,48-54H,10-20H2,1-8H3,(H,55,56)(H,57,58) |
InChI Key | XJVWVOQQFJWODP-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C47H74O17 |
Molecular Weight | 911.10 g/mol |
Exact Mass | 910.49260089 g/mol |
Topological Polar Surface Area (TPSA) | 272.00 Ų |
XlogP | 3.50 |
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 | 97.37% | 91.11% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 94.50% | 97.36% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.58% | 96.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.48% | 95.56% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.11% | 86.33% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.83% | 97.09% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.69% | 99.17% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.68% | 89.00% |
CHEMBL2581 | P07339 | Cathepsin D | 86.34% | 98.95% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.01% | 90.17% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.15% | 97.33% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.53% | 100.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.26% | 95.89% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.98% | 92.50% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.30% | 95.50% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.22% | 94.45% |
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.
Anemone narcissiflora |
PubChem | 162901517 |
LOTUS | LTS0148983 |
wikiData | Q105329254 |