10-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5R,6S)-4-[(2S,3R,4R,5R)-5-acetyloxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Internal ID | 7fd50de8-a7fc-438b-b634-c1a9f9b2267e |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | 10-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5R,6S)-4-[(2S,3R,4R,5R)-5-acetyloxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)OC8C(C(C(CO8)OC(=O)C)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](CO[C@H]2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)OC(=O)C)O)O)O |
InChI | InChI=1S/C48H76O17/c1-23-32(52)37(64-39-35(55)34(54)28(21-60-39)62-24(2)50)36(56)40(61-23)65-38-33(53)27(51)20-59-41(38)63-31-12-13-44(5)29(45(31,6)22-49)11-14-47(8)30(44)10-9-25-26-19-43(3,4)15-17-48(26,42(57)58)18-16-46(25,47)7/h9,23,26-41,49,51-56H,10-22H2,1-8H3,(H,57,58)/t23-,26?,27+,28+,29?,30?,31?,32+,33-,34-,35+,36+,37+,38+,39-,40-,41-,44?,45?,46?,47?,48?/m0/s1 |
InChI Key | ZIRMNOUZKRFCMK-FSUXQQLDSA-N |
Popularity | 0 references in papers |
Molecular Formula | C48H76O17 |
Molecular Weight | 925.10 g/mol |
Exact Mass | 924.50825095 g/mol |
Topological Polar Surface Area (TPSA) | 261.00 Ų |
XlogP | 2.70 |
There are no found synonyms. |
![2D Structure of 10-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5R,6S)-4-[(2S,3R,4R,5R)-5-acetyloxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 2D Structure of 10-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5R,6S)-4-[(2S,3R,4R,5R)-5-acetyloxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/07/ce3c3ee0-2356-11ee-9734-c7672501f1b1.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 |
---|---|---|---|---|
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 99.14% | 95.17% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.00% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.02% | 94.45% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 95.60% | 97.36% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.36% | 86.33% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.58% | 96.77% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.57% | 89.00% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.44% | 96.09% |
CHEMBL2581 | P07339 | Cathepsin D | 87.63% | 98.95% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.62% | 97.09% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.82% | 95.56% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.65% | 95.89% |
CHEMBL5028 | O14672 | ADAM10 | 84.82% | 97.50% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.12% | 91.07% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.31% | 94.33% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.76% | 100.00% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.00% | 90.17% |
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.
Sapindus mukorossi |