(1S,2S,4S,5R,6S,9S,11R,14R,15S,18S,23R)-9-[(2S,3R,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one
Internal ID | 69d27647-206c-4065-be75-d561d6b8e3c8 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | (1S,2S,4S,5R,6S,9S,11R,14R,15S,18S,23R)-9-[(2S,3R,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3COC(C(C3O)O)OC4CCC5(C(C4(C)C)CCC6(C5C7C(O7)C89C6(CCC1(C8CC(CC1)(C)C)C(=O)O9)C)C)C)CO)O)O)O)O)O |
SMILES (Isomeric) | C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CO[C@H]([C@@H]([C@H]3O)O)O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5[C@H]7[C@H](O7)[C@@]89[C@]6(CC[C@@]1([C@H]8CC(CC1)(C)C)C(=O)O9)C)C)C)CO)O)O)O)O)O |
InChI | InChI=1S/C47H74O17/c1-20-26(49)29(52)32(55)38(58-20)63-33-30(53)27(50)21(18-48)59-39(33)60-22-19-57-37(31(54)28(22)51)61-25-10-11-43(6)23(42(25,4)5)9-12-44(7)35(43)34-36(62-34)47-24-17-41(2,3)13-15-46(24,40(56)64-47)16-14-45(44,47)8/h20-39,48-55H,9-19H2,1-8H3/t20-,21-,22+,23+,24-,25+,26+,27-,28+,29-,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,43+,44-,45+,46+,47-/m1/s1 |
InChI Key | CLQALJAEJWNGNT-CLGYLBKHSA-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) | 256.00 Ų |
XlogP | 2.20 |
There are no found synonyms. |
![2D Structure of (1S,2S,4S,5R,6S,9S,11R,14R,15S,18S,23R)-9-[(2S,3R,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one 2D Structure of (1S,2S,4S,5R,6S,9S,11R,14R,15S,18S,23R)-9-[(2S,3R,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one](https://plantaedb.com/storage/docs/compounds/2023/11/0339c8b0-8408-11ee-9525-13cd86ce0eb5.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 | 97.37% | 91.11% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 94.75% | 97.36% |
CHEMBL220 | P22303 | Acetylcholinesterase | 94.10% | 94.45% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.89% | 96.61% |
CHEMBL2581 | P07339 | Cathepsin D | 91.85% | 98.95% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.37% | 97.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.75% | 89.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.92% | 86.33% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.70% | 96.09% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.57% | 94.00% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.65% | 95.17% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.44% | 94.75% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.29% | 90.17% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.60% | 95.50% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.03% | 94.45% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.32% | 97.33% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.09% | 95.89% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.03% | 96.21% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.38% | 100.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.80% | 95.56% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.39% | 92.94% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.06% | 95.83% |
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.
Thalictrum minus |
PubChem | 163000263 |
LOTUS | LTS0203727 |
wikiData | Q104963802 |