(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-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 | 72f0a069-78df-431d-8f64-a1c75542b343 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-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(C(OC2OC3C(COC(C3O)OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C)C(=O)O)C)C)C)O)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]3[C@H](CO[C@H]([C@@H]3O)O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(CC8)(C)C)C(=O)O)C)C)C)O)CO)O)O)O)O)O |
InChI | InChI=1S/C47H76O16/c1-22-30(50)32(52)34(54)39(59-22)63-37-33(53)31(51)26(20-48)60-40(37)62-36-25(49)21-58-38(35(36)55)61-29-12-13-44(6)27(43(29,4)5)11-14-46(8)28(44)10-9-23-24-19-42(2,3)15-17-47(24,41(56)57)18-16-45(23,46)7/h9,22,24-40,48-55H,10-21H2,1-8H3,(H,56,57)/t22-,24-,25-,26+,27-,28+,29-,30-,31+,32+,33-,34+,35+,36-,37+,38-,39-,40-,44-,45+,46+,47-/m0/s1 |
InChI Key | JALOTACCWWHYFL-HYTAOFBHSA-N |
Popularity | 0 references in papers |
Molecular Formula | C47H76O16 |
Molecular Weight | 897.10 g/mol |
Exact Mass | 896.51333633 g/mol |
Topological Polar Surface Area (TPSA) | 255.00 Ų |
XlogP | 3.30 |
There are no found synonyms. |
![2D Structure of (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-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 2D Structure of (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-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](https://plantaedb.com/storage/docs/compounds/2023/11/4ace73c0-8581-11ee-ba64-43090fe7b420.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 | 97.55% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.97% | 96.09% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 94.65% | 97.36% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.47% | 95.17% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.35% | 97.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.83% | 86.33% |
CHEMBL2581 | P07339 | Cathepsin D | 88.60% | 98.95% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.56% | 95.56% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.04% | 89.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.96% | 94.45% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.15% | 90.17% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.87% | 95.50% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.57% | 99.17% |
CHEMBL5028 | O14672 | ADAM10 | 81.36% | 97.50% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.22% | 92.50% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.58% | 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.
Thalictrum minus |
PubChem | 162946300 |
LOTUS | LTS0076818 |
wikiData | Q105123825 |